tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)

C220H283Cl2F7N72O33S8 — CID 159031229

IUPACtert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)nccc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Oc4ccc(S(C)(=O)=O)cc4)nccc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CCc1cnc(N2CCC(n3nnc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.CS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(c3ncccn3)CC2)c(F)c1.[C-]#[N+]c1ccc(Nc2nccc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C22H24ClN7O2.C22H24FN9O2S.C22H27FN6O4S.C22H27N5O5S.C21H23FN8O2.C21H26FN7O4S.C20H24ClN7O4S.C20H20FN9O2S.2C20H24FN7O4S.10CH4/c1-22(2,3)32-21(31)29-11-8-15(9-12-29)30-18-7-10-25-20(19(18)27-28-30)26-17-6-5-14(24-4)13-16(17)23;1-3-14-11-24-22(25-12-14)31-8-6-15(7-9-31)32-21-19(29-30-32)20(26-13-27-21)28-18-5-4-16(10-17(18)23)35(2,33)34;1-22(2,3)33-21(30)28-11-8-14(9-12-28)29-18-7-10-24-20(19(18)26-27-29)25-17-6-5-15(13-16(17)23)34(4,31)32;1-22(2,3)32-21(28)26-13-10-15(11-14-26)27-18-9-12-23-20(19(18)24-25-27)31-16-5-7-17(8-6-16)33(4,29)30;1-21(2,3)32-20(31)29-9-7-14(8-10-29)30-19-17(27-28-30)18(24-12-25-19)26-16-6-5-13(23-4)11-15(16)22;1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32;1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;1-33(31,32)14-3-4-16(15(21)11-14)26-18-17-19(25-12-24-18)30(28-27-17)13-5-9-29(10-6-13)20-22-7-2-8-23-20;2*1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;;;;;;;;;;/h5-7,10,13,15H,8-9,11-12H2,1-3H3,(H,25,26);4-5,10-13,15H,3,6-9H2,1-2H3,(H,26,27,28);5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,24,25);5-9,12,15H,10-11,13-14H2,1-4H3;5-6,11-12,14H,7-10H2,1-3H3,(H,24,25,26);5-6,11-13H,7-10H2,1-4H3,(H,23,24,25);4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,24,25,26);2*4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);10*1H4
InChIKeyJUXIGPSMXJCOLS-UHFFFAOYSA-N
MW4924.58 g/mol
LogP39.71
Rot. Bonds44

About tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)

tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) (PubChem CID 159031229) has the molecular formula C220H283Cl2F7N72O33S8 and a molecular weight of 4924.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate).

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)
PubChem CID159031229
Molecular FormulaC220H283Cl2F7N72O33S8
Molecular Weight4924.58 g/mol
Exact Mass4919.97
IUPAC Nametert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)nccc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Oc4ccc(S(C)(=O)=O)cc4)nccc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CCc1cnc(N2CCC(n3nnc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.CS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(c3ncccn3)CC2)c(F)c1.[C-]#[N+]c1ccc(Nc2nccc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C22H24ClN7O2.C22H24FN9O2S.C22H27FN6O4S.C22H27N5O5S.C21H23FN8O2.C21H26FN7O4S.C20H24ClN7O4S.C20H20FN9O2S.2C20H24FN7O4S.10CH4/c1-22(2,3)32-21(31)29-11-8-15(9-12-29)30-18-7-10-25-20(19(18)27-28-30)26-17-6-5-14(24-4)13-16(17)23;1-3-14-11-24-22(25-12-14)31-8-6-15(7-9-31)32-21-19(29-30-32)20(26-13-27-21)28-18-5-4-16(10-17(18)23)35(2,33)34;1-22(2,3)33-21(30)28-11-8-14(9-12-28)29-18-7-10-24-20(19(18)26-27-29)25-17-6-5-15(13-16(17)23)34(4,31)32;1-22(2,3)32-21(28)26-13-10-15(11-14-26)27-18-9-12-23-20(19(18)24-25-27)31-16-5-7-17(8-6-16)33(4,29)30;1-21(2,3)32-20(31)29-9-7-14(8-10-29)30-19-17(27-28-30)18(24-12-25-19)26-16-6-5-13(23-4)11-15(16)22;1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32;1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;1-33(31,32)14-3-4-16(15(21)11-14)26-18-17-19(25-12-24-18)30(28-27-17)13-5-9-29(10-6-13)20-22-7-2-8-23-20;2*1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;;;;;;;;;;/h5-7,10,13,15H,8-9,11-12H2,1-3H3,(H,25,26);4-5,10-13,15H,3,6-9H2,1-2H3,(H,26,27,28);5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,24,25);5-9,12,15H,10-11,13-14H2,1-4H3;5-6,11-12,14H,7-10H2,1-3H3,(H,24,25,26);5-6,11-13H,7-10H2,1-4H3,(H,23,24,25);4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,24,25,26);2*4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);10*1H4
InChIKeyJUXIGPSMXJCOLS-UHFFFAOYSA-N
XLogP39.71
TPSA1219.93 Ų
H-Bond Donors9
H-Bond Acceptors95
Rotatable Bonds44
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004924.58
LogP ≤ 539.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1095

Analyze tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) with MolForge

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Related Compounds

propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate
CID 58270340
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414709
tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline
CID 160748640
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 68792824
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,1,1-trifluoropropan-2-yl carbonochloridate
CID 123947394
4-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methyl-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine;4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methyl-6-propan-2-yloxypyrimidine;4-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methyl-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-isocyanophenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine;N-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-6-propan-2-yloxypyrimidin-4-amine;5-methyl-4-[(2-methyl-3-pyridinyl)oxy]-6-propan-2-yloxypyrimidine
CID 161325782
3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 66663971
propan-2-yl 4-[5-(4-methylsulfonylphenoxy)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048479
4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 56645171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)?
The IUPAC name of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) (CID 159031229) is tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate).
What is the SMILES notation for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)?
The canonical SMILES for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) is C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)nccc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nnc3c(Oc4ccc(S(C)(=O)=O)cc4)nccc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CCc1cnc(N2CCC(n3nnc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.CS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(c3ncccn3)CC2)c(F)c1.[C-]#[N+]c1ccc(Nc2nccc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)?
The InChIKey is JUXIGPSMXJCOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2.C22H24FN9O2S.C22H27FN6O4S.C22H27N5O5S.C21H23FN8O2.C21H26FN7O4S.C20H24ClN7O4S.C20H20FN9O2S.2C20H24FN7O4S.10CH4/c1-22(2,3)32-21(31)29-11-8-15(9-12-29)30-18-7-10-25-20(19(18)27-28-30)26-17-6-5-14(24-4)13-16(17)23;1-3-14-11-24-22(25-12-14)31-8-6-15(7-9-31)32-21-19(29-30-32)20(26-13-27-21)28-18-5-4-16(10-17(18)23)35(2,33)34;1-22(2,3)33-21(30)28-11-8-14(9-12-28)29-18-7-10-24-20(19(18)26-27-29)25-17-6-5-15(13-16(17)23)34(4,31)32;1-22(2,3)32-21(28)26-13-10-15(11-14-26)27-18-9-12-23-20(19(18)24-25-27)31-16-5-7-17(8-6-16)33(4,29)30;1-21(2,3)32-20(31)29-9-7-14(8-10-29)30-19-17(27-28-30)18(24-12-25-19)26-16-6-5-13(23-4)11-15(16)22;1-21(2,3)33-20(30)28-9-7-13(8-10-28)29-19-17(26-27-29)18(23-12-24-19)25-16-6-5-14(11-15(16)22)34(4,31)32;1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;1-33(31,32)14-3-4-16(15(21)11-14)26-18-17-19(25-12-24-18)30(28-27-17)13-5-9-29(10-6-13)20-22-7-2-8-23-20;2*1-12(2)32-20(29)27-8-6-13(7-9-27)28-19-17(25-26-28)18(22-11-23-19)24-16-5-4-14(10-15(16)21)33(3,30)31;;;;;;;;;;/h5-7,10,13,15H,8-9,11-12H2,1-3H3,(H,25,26);4-5,10-13,15H,3,6-9H2,1-2H3,(H,26,27,28);5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,24,25);5-9,12,15H,10-11,13-14H2,1-4H3;5-6,11-12,14H,7-10H2,1-3H3,(H,24,25,26);5-6,11-13H,7-10H2,1-4H3,(H,23,24,25);4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,24,25,26);2*4-5,10-13H,6-9H2,1-3H3,(H,22,23,24);10*1H4.
What are the key properties of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate)?
tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) has a molecular weight of 4924.58 g/mol, XLogP of 39.71, 44 rotatable bonds, 9 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-isocyanoanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenoxy)triazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate;3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine;N-(2-fluoro-4-methylsulfonylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-amine;methane;propan-2-yl 4-[7-(2-chloro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate) is sourced from PubChem (CID 159031229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).