1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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

C96H111ClF6N24O13 — CID 157489022

About 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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

1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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 (PubChem CID 157489022) has the molecular formula C96H111ClF6N24O13 and a molecular weight of 1958.54 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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
• PubChem CID: 157489022
• Molecular Formula: C96H111ClF6N24O13
• Molecular Weight: 1958.54 g/mol
• Exact Mass: 1956.84
• IUPAC Name: 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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
• SMILES: 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(C4=CCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F
• InChI: InChI=1S/C29H36FN5O2.C24H27F2N7O3.C23H26F2N6O4.C20H22ClFN6O4/c30-27-19-34(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;1-36-23(35)30-22-17(21(28)34)13-33(31-22)24(8-10-27)9-11-32(14-19(24)25)12-16-6-7-18(29-20(16)26)15-4-2-3-5-15;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;1-32-19(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/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,13,19H,2-3,5,8-9,11-12,14H2,1H3,(H2,28,34)(H,30,31,35);8-9,11,19,32H,1,4-5,7,10,12H2,2-3H3,(H2,27,33)(H,28,29,34);2-3,8,10,16,29H,4-5,7,9,11H2,1H3,(H2,24,30)(H,25,26,31)
• InChIKey: BXAYDVJLAJQYAO-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 537.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.54
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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?

The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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 (CID 157489022) is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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 is 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(C4=CCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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?

The InChIKey is BXAYDVJLAJQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2.C24H27F2N7O3.C23H26F2N6O4.C20H22ClFN6O4/c30-27-19-34(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;1-36-23(35)30-22-17(21(28)34)13-33(31-22)24(8-10-27)9-11-32(14-19(24)25)12-16-6-7-18(29-20(16)26)15-4-2-3-5-15;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;1-32-19(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/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,13,19H,2-3,5,8-9,11-12,14H2,1H3,(H2,28,34)(H,30,31,35);8-9,11,19,32H,1,4-5,7,10,12H2,2-3H3,(H2,27,33)(H,28,29,34);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-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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?

1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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 has a molecular weight of 1958.54 g/mol, XLogP of 12.78, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-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)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-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 is sourced from PubChem (CID 157489022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).