1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

C112H126F8N28O16 — CID 158146004

About 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 158146004) has the molecular formula C112H126F8N28O16 and a molecular weight of 2272.40 g/mol. Its IUPAC name is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 158146004
• Molecular Formula: C112H126F8N28O16
• Molecular Weight: 2272.40 g/mol
• Exact Mass: 2270.98
• IUPAC Name: 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: C=Cc1cc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.C=Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(C4CC4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(C(F)F)ccc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Nc2ccccc2)CC1
• InChI: InChI=1S/C24H28FN5O3.C23H27N5O2.C22H24F2N6O4.C22H25FN6O4.C21H22F4N6O3/c1-33-22(31)12-20-19(23(27)32)14-30(28-20)24(8-10-26)9-11-29(15-21(24)25)13-16-2-4-17(5-3-16)18-6-7-18;24-13-12-23(10-8-18(9-11-23)26-17-4-2-1-3-5-17)28-15-19(22(25)30)20(27-28)14-21(29)16-6-7-16;1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2;1-3-15-5-4-14(10-17(15)30)11-28-9-7-22(6-8-24,18(23)13-28)29-12-16(19(25)31)20(27-29)26-21(32)33-2;1-34-20(33)28-19-14(18(27)32)10-31(29-19)21(4-6-26)5-7-30(11-16(21)23)9-13-8-12(17(24)25)2-3-15(13)22/h2-5,14,18,21H,6-9,11-13,15H2,1H3,(H2,27,32);1-5,15-16,18,26H,6-12,14H2,(H2,25,30);3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33);3-5,10,12,18,30H,1,6-7,9,11,13H2,2H3,(H2,25,31)(H,26,27,32);2-3,8,10,16-17H,4-5,7,9,11H2,1H3,(H2,27,32)(H,28,29,33)
• InChIKey: FUNGKPKHJCYRCO-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 647.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.40
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (CID 158146004) is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is C=Cc1cc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.C=Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(C4CC4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(C(F)F)ccc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Nc2ccccc2)CC1.

What is the InChIKey of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is FUNGKPKHJCYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3.C23H27N5O2.C22H24F2N6O4.C22H25FN6O4.C21H22F4N6O3/c1-33-22(31)12-20-19(23(27)32)14-30(28-20)24(8-10-26)9-11-29(15-21(24)25)13-16-2-4-17(5-3-16)18-6-7-18;24-13-12-23(10-8-18(9-11-23)26-17-4-2-1-3-5-17)28-15-19(22(25)30)20(27-28)14-21(29)16-6-7-16;1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2;1-3-15-5-4-14(10-17(15)30)11-28-9-7-22(6-8-24,18(23)13-28)29-12-16(19(25)31)20(27-29)26-21(32)33-2;1-34-20(33)28-19-14(18(27)32)10-31(29-19)21(4-6-26)5-7-30(11-16(21)23)9-13-8-12(17(24)25)2-3-15(13)22/h2-5,14,18,21H,6-9,11-13,15H2,1H3,(H2,27,32);1-5,15-16,18,26H,6-12,14H2,(H2,25,30);3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33);3-5,10,12,18,30H,1,6-7,9,11,13H2,2H3,(H2,25,31)(H,26,27,32);2-3,8,10,16-17H,4-5,7,9,11H2,1H3,(H2,27,32)(H,28,29,33).

What are the key properties of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 2272.40 g/mol, XLogP of 13.55, 37 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-cyclopropylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[5-(difluoromethyl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-2-fluoro-5-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethenyl-3-hydroxyphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 158146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).