1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C194H212Cl2F5N49O24 — CID 159108589

IUPAC1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)c(Cl)c1.C#Cc1ccc(NC2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.C=C(C)c1cc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)ccc3Cl)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ncco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccco3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(C3=CCCC3)cc2)CC1
InChIInChI=1S/C27H32N6O2.C27H29N5O3.C25H25ClFN5O2.C25H28N8O3.C24H26N6O2.C23H26F2N6O4.C23H24FN7O4.C20H22ClFN6O4/c28-16-15-27(33-17-23(24(29)34)25(32-33)31-26(35)20-5-6-20)13-11-22(12-14-27)30-21-9-7-19(8-10-21)18-3-1-2-4-18;28-14-13-27(32-17-22(26(29)34)23(31-32)16-24(33)18-3-4-18)11-9-21(10-12-27)30-20-7-5-19(6-8-20)25-2-1-15-35-25;1-2-16-3-4-18(20(26)11-16)13-31-10-8-25(7-9-28,23(27)15-31)32-14-19(24(29)34)21(30-32)12-22(33)17-5-6-17;26-8-5-25(32-16-19(24(27)36)20(30-32)14-22(34)18-2-3-18)6-11-31(12-7-25)15-17-1-4-21(23(35)13-17)33-28-9-10-29-33;1-2-16-3-7-18(8-4-16)27-19-9-11-24(12-10-19,13-14-25)30-15-20(21(26)31)22(29-30)28-23(32)17-5-6-17;1-13(2)15-9-17(24)14(8-18(15)32)10-30-7-5-23(4-6-26,19(25)12-30)31-11-16(20(27)33)21(29-31)28-22(34)35-3;1-34-22(33)28-20-17(19(26)32)13-31(29-20)23(6-8-25)7-10-30(14-18(23)24)12-15-2-4-16(5-3-15)21-27-9-11-35-21;1-32-19(31)25-18-14(17(24)30)10-28(26-18)20(4-6-23)5-7-27(11-16(20)22)9-12-8-13(29)2-3-15(12)21/h3,7-10,17,20,22,30H,1-2,4-6,11-15H2,(H2,29,34)(H,31,32,35);1-2,5-8,15,17-18,21,30H,3-4,9-13,16H2,(H2,29,34);1,3-4,11,14,17,23H,5-8,10,12-13,15H2,(H2,29,34);1,4,9-10,13,16,18,35H,2-3,5-7,11-12,14-15H2,(H2,27,36);1,3-4,7-8,15,17,19,27H,5-6,9-13H2,(H2,26,31)(H,28,29,32);8-9,11,19,32H,1,4-5,7,10,12H2,2-3H3,(H2,27,33)(H,28,29,34);2-5,9,11,13,18H,6-7,10,12,14H2,1H3,(H2,26,32)(H,28,29,33);2-3,8,10,16,29H,4-5,7,9,11H2,1H3,(H2,24,30)(H,25,26,31)
InChIKeyKEEWFTVMEYYEKV-UHFFFAOYSA-N
MW3780.04 g/mol
LogP24.58
Rot. Bonds61

About 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 159108589) has the molecular formula C194H212Cl2F5N49O24 and a molecular weight of 3780.04 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
PubChem CID159108589
Molecular FormulaC194H212Cl2F5N49O24
Molecular Weight3780.04 g/mol
Exact Mass3776.62
IUPAC Name1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)c(Cl)c1.C#Cc1ccc(NC2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.C=C(C)c1cc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)ccc3Cl)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ncco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccco3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(C3=CCCC3)cc2)CC1
InChIInChI=1S/C27H32N6O2.C27H29N5O3.C25H25ClFN5O2.C25H28N8O3.C24H26N6O2.C23H26F2N6O4.C23H24FN7O4.C20H22ClFN6O4/c28-16-15-27(33-17-23(24(29)34)25(32-33)31-26(35)20-5-6-20)13-11-22(12-14-27)30-21-9-7-19(8-10-21)18-3-1-2-4-18;28-14-13-27(32-17-22(26(29)34)23(31-32)16-24(33)18-3-4-18)11-9-21(10-12-27)30-20-7-5-19(6-8-20)25-2-1-15-35-25;1-2-16-3-4-18(20(26)11-16)13-31-10-8-25(7-9-28,23(27)15-31)32-14-19(24(29)34)21(30-32)12-22(33)17-5-6-17;26-8-5-25(32-16-19(24(27)36)20(30-32)14-22(34)18-2-3-18)6-11-31(12-7-25)15-17-1-4-21(23(35)13-17)33-28-9-10-29-33;1-2-16-3-7-18(8-4-16)27-19-9-11-24(12-10-19,13-14-25)30-15-20(21(26)31)22(29-30)28-23(32)17-5-6-17;1-13(2)15-9-17(24)14(8-18(15)32)10-30-7-5-23(4-6-26,19(25)12-30)31-11-16(20(27)33)21(29-31)28-22(34)35-3;1-34-22(33)28-20-17(19(26)32)13-31(29-20)23(6-8-25)7-10-30(14-18(23)24)12-15-2-4-16(5-3-15)21-27-9-11-35-21;1-32-19(31)25-18-14(17(24)30)10-28(26-18)20(4-6-23)5-7-27(11-16(20)22)9-12-8-13(29)2-3-15(12)21/h3,7-10,17,20,22,30H,1-2,4-6,11-15H2,(H2,29,34)(H,31,32,35);1-2,5-8,15,17-18,21,30H,3-4,9-13,16H2,(H2,29,34);1,3-4,11,14,17,23H,5-8,10,12-13,15H2,(H2,29,34);1,4,9-10,13,16,18,35H,2-3,5-7,11-12,14-15H2,(H2,27,36);1,3-4,7-8,15,17,19,27H,5-6,9-13H2,(H2,26,31)(H,28,29,32);8-9,11,19,32H,1,4-5,7,10,12H2,2-3H3,(H2,27,33)(H,28,29,34);2-5,9,11,13,18H,6-7,10,12,14H2,1H3,(H2,26,32)(H,28,29,33);2-3,8,10,16,29H,4-5,7,9,11H2,1H3,(H2,24,30)(H,25,26,31)
InChIKeyKEEWFTVMEYYEKV-UHFFFAOYSA-N
XLogP24.58
TPSA1084.86 Ų
H-Bond Donors19
H-Bond Acceptors60
Rotatable Bonds61
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003780.04
LogP ≤ 524.58
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The IUPAC name of 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 159108589) is 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.
What is the SMILES notation for 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The canonical SMILES for 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)c(Cl)c1.C#Cc1ccc(NC2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.C=C(C)c1cc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)ccc3Cl)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ncco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccco3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-n3nccn3)c(O)c2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(C3=CCCC3)cc2)CC1.
What is the InChIKey of 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The InChIKey is KEEWFTVMEYYEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C27H29N5O3.C25H25ClFN5O2.C25H28N8O3.C24H26N6O2.C23H26F2N6O4.C23H24FN7O4.C20H22ClFN6O4/c28-16-15-27(33-17-23(24(29)34)25(32-33)31-26(35)20-5-6-20)13-11-22(12-14-27)30-21-9-7-19(8-10-21)18-3-1-2-4-18;28-14-13-27(32-17-22(26(29)34)23(31-32)16-24(33)18-3-4-18)11-9-21(10-12-27)30-20-7-5-19(6-8-20)25-2-1-15-35-25;1-2-16-3-4-18(20(26)11-16)13-31-10-8-25(7-9-28,23(27)15-31)32-14-19(24(29)34)21(30-32)12-22(33)17-5-6-17;26-8-5-25(32-16-19(24(27)36)20(30-32)14-22(34)18-2-3-18)6-11-31(12-7-25)15-17-1-4-21(23(35)13-17)33-28-9-10-29-33;1-2-16-3-7-18(8-4-16)27-19-9-11-24(12-10-19,13-14-25)30-15-20(21(26)31)22(29-30)28-23(32)17-5-6-17;1-13(2)15-9-17(24)14(8-18(15)32)10-30-7-5-23(4-6-26,19(25)12-30)31-11-16(20(27)33)21(29-31)28-22(34)35-3;1-34-22(33)28-20-17(19(26)32)13-31(29-20)23(6-8-25)7-10-30(14-18(23)24)12-15-2-4-16(5-3-15)21-27-9-11-35-21;1-32-19(31)25-18-14(17(24)30)10-28(26-18)20(4-6-23)5-7-27(11-16(20)22)9-12-8-13(29)2-3-15(12)21/h3,7-10,17,20,22,30H,1-2,4-6,11-15H2,(H2,29,34)(H,31,32,35);1-2,5-8,15,17-18,21,30H,3-4,9-13,16H2,(H2,29,34);1,3-4,11,14,17,23H,5-8,10,12-13,15H2,(H2,29,34);1,4,9-10,13,16,18,35H,2-3,5-7,11-12,14-15H2,(H2,27,36);1,3-4,7-8,15,17,19,27H,5-6,9-13H2,(H2,26,31)(H,28,29,32);8-9,11,19,32H,1,4-5,7,10,12H2,2-3H3,(H2,27,33)(H,28,29,34);2-5,9,11,13,18H,6-7,10,12,14H2,1H3,(H2,26,32)(H,28,29,33);2-3,8,10,16,29H,4-5,7,9,11H2,1H3,(H2,24,30)(H,25,26,31).
What are the key properties of 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 3780.04 g/mol, XLogP of 24.58, 61 rotatable bonds, 19 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-ethynylphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[1-[(2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 159108589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).