2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)

C131H153ClF21N33O17 — CID 160723281

IUPAC2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)NC1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C33H35F4N7O5.C23H19F4N7O.C19H15ClFN3O3.4C14H21F3N4O2/c1-30(2,3)48-28(46)40-32(33(35,36)37)12-8-13-42(18-32)24-11-14-44(41-24)23-15-21(25-19(16-38)9-7-10-20(25)34)39-22-17-43(27(45)26(22)23)29(47)49-31(4,5)6;24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46);1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);4-7H,9H2,1-3H3;4*5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t32-;22-;;3*13-;/m00.100./s1
InChIKeyRTJLTFATWLKGDI-OSRPFQLRSA-N
MW2896.29 g/mol
LogP24.96
Rot. Bonds16

About 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)

2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) (PubChem CID 160723281) has the molecular formula C131H153ClF21N33O17 and a molecular weight of 2896.29 g/mol. Its IUPAC name is 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate).

Molecular Properties

Compound Name2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
PubChem CID160723281
Molecular FormulaC131H153ClF21N33O17
Molecular Weight2896.29 g/mol
Exact Mass2894.15
IUPAC Name2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)NC1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C33H35F4N7O5.C23H19F4N7O.C19H15ClFN3O3.4C14H21F3N4O2/c1-30(2,3)48-28(46)40-32(33(35,36)37)12-8-13-42(18-32)24-11-14-44(41-24)23-15-21(25-19(16-38)9-7-10-20(25)34)39-22-17-43(27(45)26(22)23)29(47)49-31(4,5)6;24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46);1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);4-7H,9H2,1-3H3;4*5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t32-;22-;;3*13-;/m00.100./s1
InChIKeyRTJLTFATWLKGDI-OSRPFQLRSA-N
XLogP24.96
TPSA619.83 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds16
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.29
LogP ≤ 524.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) with MolForge

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Related Compounds

2-[4-[3-[(3R)-3-aminopiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(4,5,6,7-tetrahydropyrazolo[3,4-b]pyridin-2-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 157194430
3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 158935915
2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane
CID 159825368
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
CID 159860798
2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidine-3-carbonitrile;N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
CID 160333095
2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate
CID 161772490
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol
CID 157069262
3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 157075735
3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 157075736
2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 157099706
acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate
CID 157123360
1-(1-benzylpyrazol-3-yl)-3-hydroxypyrrolidine-3-carboxylic acid;[1-(1-benzylpyrazol-3-yl)-3-hydroxypyrrolidin-3-yl]-pyrrolidin-1-ylmethanone;1-(1-benzylpyrazol-3-yl)pyrrolidin-3-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;[3-hydroxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone;methyl 1-(1-benzylpyrazol-3-yl)-3-hydroxypyrrolidine-3-carboxylate
CID 157128276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?
The IUPAC name of 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) (CID 160723281) is 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate).
What is the SMILES notation for 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?
The canonical SMILES for 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)NC1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?
The InChIKey is RTJLTFATWLKGDI-OSRPFQLRSA-N. The full InChI is InChI=1S/C33H35F4N7O5.C23H19F4N7O.C19H15ClFN3O3.4C14H21F3N4O2/c1-30(2,3)48-28(46)40-32(33(35,36)37)12-8-13-42(18-32)24-11-14-44(41-24)23-15-21(25-19(16-38)9-7-10-20(25)34)39-22-17-43(27(45)26(22)23)29(47)49-31(4,5)6;24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46);1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);4-7H,9H2,1-3H3;4*5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t32-;22-;;3*13-;/m00.100./s1.
What are the key properties of 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?
2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) has a molecular weight of 2896.29 g/mol, XLogP of 24.96, 16 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) is sourced from PubChem (CID 160723281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).