3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C142H155F7N30O12 — CID 159816954

About 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 159816954) has the molecular formula C142H155F7N30O12 and a molecular weight of 2606.99 g/mol. Its IUPAC name is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• PubChem CID: 159816954
• Molecular Formula: C142H155F7N30O12
• Molecular Weight: 2606.99 g/mol
• Exact Mass: 2605.23
• IUPAC Name: 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3=CCCCC3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(CC2CCC(c3ccccc3)CC2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(CC2CCC(c3ccccc3)CC2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1F
• InChI: InChI=1S/2C30H35FN6O2.C29H27F2N7O2.C29H34FN5O2.C24H24F2N6O4/c2*31-28-19-36(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)13-11-30(28,10-12-32)37-18-25(29(34)39)26(35-37)15-27(38)24-14-23(24)16-33;30-26-17-37(15-19-6-7-23(35-27(19)31)18-4-2-1-3-5-18)11-9-29(26,8-10-32)38-16-22(28(34)40)24(36-38)13-25(39)21-12-20(21)14-33;30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-35-21(33)11-18-16(23(28)34)13-32(30-18)24(6-8-27)7-9-31(14-20(24)25)12-15-4-5-17(29-22(15)26)19-3-2-10-36-19/h2*1-5,18,20,22-24,28H,6-11,13-15,17,19H2,(H2,34,39);1-7,16,20-21,26H,8-9,11-13,15,17H2,(H2,34,40);4,6-9,18,23,27H,1-3,5,10-13,15-17,19H2,(H2,32,37);2-5,10,13,20H,6-7,9,11-12,14H2,1H3,(H2,28,34)
• InChIKey: NLSQLRNEVVRELQ-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 644.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2606.99
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 159816954) is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

What is the SMILES notation for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The canonical SMILES for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3=CCCCC3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(CC2CCC(c3ccccc3)CC2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(CC2CCC(c3ccccc3)CC2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1F.

What is the InChIKey of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The InChIKey is NLSQLRNEVVRELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35FN6O2.C29H27F2N7O2.C29H34FN5O2.C24H24F2N6O4/c2*31-28-19-36(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)13-11-30(28,10-12-32)37-18-25(29(34)39)26(35-37)15-27(38)24-14-23(24)16-33;30-26-17-37(15-19-6-7-23(35-27(19)31)18-4-2-1-3-5-18)11-9-29(26,8-10-32)38-16-22(28(34)40)24(36-38)13-25(39)21-12-20(21)14-33;30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-35-21(33)11-18-16(23(28)34)13-32(30-18)24(6-8-27)7-9-31(14-20(24)25)12-15-4-5-17(29-22(15)26)19-3-2-10-36-19/h2*1-5,18,20,22-24,28H,6-11,13-15,17,19H2,(H2,34,39);1-7,16,20-21,26H,8-9,11-13,15,17H2,(H2,34,40);4,6-9,18,23,27H,1-3,5,10-13,15-17,19H2,(H2,32,37);2-5,10,13,20H,6-7,9,11-12,14H2,1H3,(H2,28,34).

What are the key properties of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2606.99 g/mol, XLogP of 17.73, 44 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-2-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 159816954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).