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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C103H110F3N23O16 — CID 158087259

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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 158087259) has the molecular formula C103H110F3N23O16 and a molecular weight of 1983.15 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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 158087259
• Molecular Formula: C103H110F3N23O16
• Molecular Weight: 1983.15 g/mol
• Exact Mass: 1981.85
• 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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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)CCN(Cc3ccc(-c4ccc(C)o4)c(O)c3)CC2F)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.C25H27FN6O5.C25H27FN6O4.C25H26FN5O5/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;1-15-3-6-20(37-15)17-5-4-16(11-19(17)33)12-31-10-8-25(7-9-27,21(26)14-31)32-13-18(22(28)34)23(30-32)29-24(35)36-2;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/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);3-6,11,13,21,33H,7-8,10,12,14H2,1-2H3,(H2,28,34)(H,29,30,35);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)
• InChIKey: FNQWTLVJIWUSMV-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 572.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.15
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 158087259) 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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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)CCN(Cc3ccc(-c4ccc(C)o4)c(O)c3)CC2F)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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is FNQWTLVJIWUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C25H27FN6O5.C25H27FN6O4.C25H26FN5O5/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;1-15-3-6-20(37-15)17-5-4-16(11-19(17)33)12-31-10-8-25(7-9-27,21(26)14-31)32-13-18(22(28)34)23(30-32)29-24(35)36-2;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/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);3-6,11,13,21,33H,7-8,10,12,14H2,1-2H3,(H2,28,34)(H,29,30,35);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).

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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 1983.15 g/mol, XLogP of 14.05, 30 rotatable bonds, 10 hydrogen bond donors, and 32 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-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 158087259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).