3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C106H110F8N28O12 — CID 159911241

About 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 159911241) has the molecular formula C106H110F8N28O12 and a molecular weight of 2120.21 g/mol. Its IUPAC name is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• PubChem CID: 159911241
• Molecular Formula: C106H110F8N28O12
• Molecular Weight: 2120.21 g/mol
• Exact Mass: 2118.87
• IUPAC Name: 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• SMILES: CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)C(F)C3)c(F)c2)n1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)OC)n4)C(F)C3)c(F)c2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F
• InChI: InChI=1S/C30H28F2N6O3.C27H30F2N8O2.C25H28F2N8O3.C24H24F2N6O4/c31-24-12-22(18-4-2-1-3-5-18)26(39)11-20(24)15-37-9-7-30(6-8-33,28(32)17-37)38-16-23(29(35)41)25(36-38)13-27(40)21-10-19(21)14-34;1-2-36-11-7-22(33-36)18-5-6-19(21(28)13-18)14-35-12-9-27(8-10-30,23(29)16-35)37-15-20(24(31)38)25(34-37)32-26(39)17-3-4-17;1-3-34-10-6-20(31-34)16-4-5-17(19(26)12-16)13-33-11-8-25(7-9-28,21(27)15-33)35-14-18(22(29)36)23(32-35)30-24(37)38-2;1-35-21(33)10-19-17(23(28)34)12-32(30-19)24(5-7-27)6-8-31(13-20(24)25)11-15-2-3-18(29-22(15)26)16-4-9-36-14-16/h1-5,11-12,16,19,21,28,39H,6-7,9-10,13,15,17H2,(H2,35,41);5-7,11,13,15,17,23H,2-4,8-9,12,14,16H2,1H3,(H2,31,38)(H,32,34,39);4-6,10,12,14,21H,3,7-8,11,13,15H2,1-2H3,(H2,29,36)(H,30,32,37);2-4,9,12,14,20H,5-6,8,10-11,13H2,1H3,(H2,28,34)
• InChIKey: NXFAVFHJJNMPIH-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 568.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.21
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 159911241) is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)C(F)C3)c(F)c2)n1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)OC)n4)C(F)C3)c(F)c2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F.

What is the InChIKey of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The InChIKey is NXFAVFHJJNMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3.C27H30F2N8O2.C25H28F2N8O3.C24H24F2N6O4/c31-24-12-22(18-4-2-1-3-5-18)26(39)11-20(24)15-37-9-7-30(6-8-33,28(32)17-37)38-16-23(29(35)41)25(36-38)13-27(40)21-10-19(21)14-34;1-2-36-11-7-22(33-36)18-5-6-19(21(28)13-18)14-35-12-9-27(8-10-30,23(29)16-35)37-15-20(24(31)38)25(34-37)32-26(39)17-3-4-17;1-3-34-10-6-20(31-34)16-4-5-17(19(26)12-16)13-33-11-8-25(7-9-28,21(27)15-33)35-14-18(22(29)36)23(32-35)30-24(37)38-2;1-35-21(33)10-19-17(23(28)34)12-32(30-19)24(5-7-27)6-8-31(13-20(24)25)11-15-2-3-18(29-22(15)26)16-4-9-36-14-16/h1-5,11-12,16,19,21,28,39H,6-7,9-10,13,15,17H2,(H2,35,41);5-7,11,13,15,17,23H,2-4,8-9,12,14,16H2,1H3,(H2,31,38)(H,32,34,39);4-6,10,12,14,21H,3,7-8,11,13,15H2,1-2H3,(H2,29,36)(H,30,32,37);2-4,9,12,14,20H,5-6,8,10-11,13H2,1H3,(H2,28,34).

What are the key properties of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2120.21 g/mol, XLogP of 12.20, 34 rotatable bonds, 7 hydrogen bond donors, and 34 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-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-6-(furan-3-yl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 159911241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).