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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C99H107FN26O12 — CID 159582980

About 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 159582980) has the molecular formula C99H107FN26O12 and a molecular weight of 1872.11 g/mol. Its IUPAC name is 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 159582980
• Molecular Formula: C99H107FN26O12
• Molecular Weight: 1872.11 g/mol
• Exact Mass: 1870.85
• IUPAC Name: 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: C#Cc1ccc(NC2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.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
• InChI: InChI=1S/C27H29N5O3.C25H28N8O3.C24H26N6O2.C23H24FN7O4/c28-14-13-27(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;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;1-34-22(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/h1-2,5-8,15,17-18,21,30H,3-4,9-13,16H2,(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);2-5,9,11,13,18H,6-7,10,12,14H2,1H3,(H2,26,32)(H,28,29,33)
• InChIKey: MJGFFLPWEIANSF-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 561.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.11
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[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-(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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 159582980) is 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-[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-(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-[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-(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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is C#Cc1ccc(NC2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.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.

What is the InChIKey of 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is MJGFFLPWEIANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C25H28N8O3.C24H26N6O2.C23H24FN7O4/c28-14-13-27(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;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;1-34-22(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/h1-2,5-8,15,17-18,21,30H,3-4,9-13,16H2,(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);2-5,9,11,13,18H,6-7,10,12,14H2,1H3,(H2,26,32)(H,28,29,33).

What are the key properties of 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-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

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-[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 1872.11 g/mol, XLogP of 11.77, 32 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[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 159582980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).