1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C107H113F5N24O13 — CID 157092205

About 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 157092205) has the molecular formula C107H113F5N24O13 and a molecular weight of 2038.23 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 157092205
• Molecular Formula: C107H113F5N24O13
• Molecular Weight: 2038.23 g/mol
• Exact Mass: 2036.88
• IUPAC Name: 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: C#CC1CC1C(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccc(C)o4)cc3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ncco3)cc2)CC1F
• InChI: InChI=1S/C31H30FN5O2.C26H31FN6O3.C25H26F2N6O5.C25H26FN7O3/c1-2-22-16-25(22)28(38)17-27-26(30(34)39)19-37(35-27)31(12-14-33)13-15-36(20-29(31)32)18-21-8-10-24(11-9-21)23-6-4-3-5-7-23;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-14-3-4-20(38-14)16-10-18(26)15(9-19(16)34)11-32-8-6-25(5-7-28,21(27)13-32)33-12-17(22(29)35)23(31-33)30-24(36)37-2;26-20-15-32(13-16-1-3-18(4-2-16)24-29-10-12-36-24)11-8-25(20,7-9-27)33-14-19(21(28)34)22(31-33)30-23(35)17-5-6-17/h1,3-11,19,22,25,29H,12-13,15-18,20H2,(H2,34,39);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);3-4,9-10,12,21,34H,5-6,8,11,13H2,1-2H3,(H2,29,35)(H,30,31,36);1-4,10,12,14,17,20H,5-8,11,13,15H2,(H2,28,34)(H,30,31,35)
• InChIKey: AEUGORJLKODZOH-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 533.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.23
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 157092205) is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is C#CC1CC1C(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccc(C)o4)cc3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ncco3)cc2)CC1F.

What is the InChIKey of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is AEUGORJLKODZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2.C26H31FN6O3.C25H26F2N6O5.C25H26FN7O3/c1-2-22-16-25(22)28(38)17-27-26(30(34)39)19-37(35-27)31(12-14-33)13-15-36(20-29(31)32)18-21-8-10-24(11-9-21)23-6-4-3-5-7-23;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-14-3-4-20(38-14)16-10-18(26)15(9-19(16)34)11-32-8-6-25(5-7-28,21(27)13-32)33-12-17(22(29)35)23(31-33)30-24(36)37-2;26-20-15-32(13-16-1-3-18(4-2-16)24-29-10-12-36-24)11-8-25(20,7-9-27)33-14-19(21(28)34)22(31-33)30-23(35)17-5-6-17/h1,3-11,19,22,25,29H,12-13,15-18,20H2,(H2,34,39);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);3-4,9-10,12,21,34H,5-6,8,11,13H2,1-2H3,(H2,29,35)(H,30,31,36);1-4,10,12,14,17,20H,5-8,11,13,15H2,(H2,28,34)(H,30,31,35).

What are the key properties of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 2038.23 g/mol, XLogP of 14.12, 31 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-[2-(2-ethynylcyclopropyl)-2-oxoethyl]pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 157092205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).