1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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

C94H107ClF5N25O13 — CID 158898282

About 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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 158898282) has the molecular formula C94H107ClF5N25O13 and a molecular weight of 1925.49 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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: 158898282
• Molecular Formula: C94H107ClF5N25O13
• Molecular Weight: 1925.49 g/mol
• Exact Mass: 1923.81
• IUPAC Name: 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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(NC(=O)C3CC3)n2)CCC(Nc2ccc(C3=CCCC3)cc2)CC1
• InChI: InChI=1S/C27H32N6O2.C24H27F2N7O3.C23H26F2N6O4.C20H22ClFN6O4/c28-16-15-27(33-17-23(24(29)34)25(32-33)31-26(35)20-5-6-20)13-11-22(12-14-27)30-21-9-7-19(8-10-21)18-3-1-2-4-18;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/h3,7-10,17,20,22,30H,1-2,4-6,11-15H2,(H2,29,34)(H,31,32,35);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: JFCOAYJGIYMNRI-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 557.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.49
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	11
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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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 158898282) is 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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(NC(=O)C3CC3)n2)CCC(Nc2ccc(C3=CCCC3)cc2)CC1.

What is the InChIKey of 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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 JFCOAYJGIYMNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C24H27F2N7O3.C23H26F2N6O4.C20H22ClFN6O4/c28-16-15-27(33-17-23(24(29)34)25(32-33)31-26(35)20-5-6-20)13-11-22(12-14-27)30-21-9-7-19(8-10-21)18-3-1-2-4-18;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/h3,7-10,17,20,22,30H,1-2,4-6,11-15H2,(H2,29,34)(H,31,32,35);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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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 1925.49 g/mol, XLogP of 12.94, 28 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)-4-[4-(cyclopenten-1-yl)anilino]cyclohexyl]-3-(cyclopropanecarbonylamino)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 158898282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).