1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate

C101H110F3N23O14 — CID 158764218

About 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate

1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate (PubChem CID 158764218) has the molecular formula C101H110F3N23O14 and a molecular weight of 1927.13 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
• PubChem CID: 158764218
• Molecular Formula: C101H110F3N23O14
• Molecular Weight: 1927.13 g/mol
• Exact Mass: 1925.86
• IUPAC Name: 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
• SMILES: COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCC(N3CC(F)(c4ccccc4)C3)CC2)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C28H30N6O2.C25H27FN6O4.C25H26FN5O5.C23H27FN6O3/c29-17-16-28(34-18-24(25(30)35)26(33-34)32-27(36)21-6-7-21)14-12-23(13-15-28)31-22-10-8-20(9-11-22)19-4-2-1-3-5-19;1-16-3-8-20(36-16)18-6-4-17(5-7-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-19(22(28)33)23(30-32)29-24(34)35-2;1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17;1-33-21(32)27-20-18(19(26)31)13-30(28-20)22(11-12-25)9-7-17(8-10-22)29-14-23(24,15-29)16-5-3-2-4-6-16/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,28,33)(H,29,30,34);2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34);2-6,13,17H,7-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
• InChIKey: IPBANNPQFHTDHG-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 539.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1927.13
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate (CID 158764218) is 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCC(N3CC(F)(c4ccccc4)C3)CC2)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccccc3)cc2)CC1.

What is the InChIKey of 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?

The InChIKey is IPBANNPQFHTDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C25H27FN6O4.C25H26FN5O5.C23H27FN6O3/c29-17-16-28(34-18-24(25(30)35)26(33-34)32-27(36)21-6-7-21)14-12-23(13-15-28)31-22-10-8-20(9-11-22)19-4-2-1-3-5-19;1-16-3-8-20(36-16)18-6-4-17(5-7-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-19(22(28)33)23(30-32)29-24(34)35-2;1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17;1-33-21(32)27-20-18(19(26)31)13-30(28-20)22(11-12-25)9-7-17(8-10-22)29-14-23(24,15-29)16-5-3-2-4-6-16/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,28,33)(H,29,30,34);2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34);2-6,13,17H,7-11,14-15H2,1H3,(H2,26,31)(H,27,28,32).

What are the key properties of 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?

1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate has a molecular weight of 1927.13 g/mol, XLogP of 13.65, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 158764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).