1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate

C102H117F4N25O12 — CID 158131115

IUPAC1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate
SMILESCCc1ccc(C2(F)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccco4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4ncc(C)n4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C28H34FN5O2.C25H29F2N7O3.C25H27N5O4.C24H27FN8O3/c1-2-19-3-7-21(8-4-19)28(29)17-33(18-28)22-9-11-27(12-10-22,13-14-30)34-16-23(26(31)36)24(32-34)15-25(35)20-5-6-20;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-33-23(31)15-21-20(24(27)32)16-30(29-21)25(12-13-26)10-8-19(9-11-25)28-18-6-4-17(5-7-18)22-3-2-14-34-22;1-16-12-28-33(29-16)18-5-3-17(4-6-18)13-31-10-8-24(7-9-26,21(25)15-31)32-14-19(23(27)35)20(30-32)11-22(34)36-2/h3-4,7-8,16,20,22H,2,5-6,9-13,15,17-18H2,1H3,(H2,31,36);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);2-7,14,16,19,28H,8-12,15H2,1H3,(H2,27,32);3-6,12,14,21H,7-8,10-11,13,15H2,1-2H3,(H2,27,35)
InChIKeyFSUASKDCKXYYFC-UHFFFAOYSA-N
MW1961.21 g/mol
LogP12.36
Rot. Bonds32

About 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate

1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate (PubChem CID 158131115) has the molecular formula C102H117F4N25O12 and a molecular weight of 1961.21 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate
PubChem CID158131115
Molecular FormulaC102H117F4N25O12
Molecular Weight1961.21 g/mol
Exact Mass1959.92
IUPAC Name1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate
SMILESCCc1ccc(C2(F)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccco4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4ncc(C)n4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C28H34FN5O2.C25H29F2N7O3.C25H27N5O4.C24H27FN8O3/c1-2-19-3-7-21(8-4-19)28(29)17-33(18-28)22-9-11-27(12-10-22,13-14-30)34-16-23(26(31)36)24(32-34)15-25(35)20-5-6-20;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-33-23(31)15-21-20(24(27)32)16-30(29-21)25(12-13-26)10-8-19(9-11-25)28-18-6-4-17(5-7-18)22-3-2-14-34-22;1-16-12-28-33(29-16)18-5-3-17(4-6-18)13-31-10-8-24(7-9-26,21(25)15-31)32-14-19(23(27)35)20(30-32)11-22(34)36-2/h3-4,7-8,16,20,22H,2,5-6,9-13,15,17-18H2,1H3,(H2,31,36);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);2-7,14,16,19,28H,8-12,15H2,1H3,(H2,27,32);3-6,12,14,21H,7-8,10-11,13,15H2,1-2H3,(H2,27,35)
InChIKeyFSUASKDCKXYYFC-UHFFFAOYSA-N
XLogP12.36
TPSA525.29 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.21
LogP ≤ 512.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate?
The IUPAC name of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate (CID 158131115) is 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate is CCc1ccc(C2(F)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccco4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4ncc(C)n4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate?
The InChIKey is FSUASKDCKXYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2.C25H29F2N7O3.C25H27N5O4.C24H27FN8O3/c1-2-19-3-7-21(8-4-19)28(29)17-33(18-28)22-9-11-27(12-10-22,13-14-30)34-16-23(26(31)36)24(32-34)15-25(35)20-5-6-20;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-33-23(31)15-21-20(24(27)32)16-30(29-21)25(12-13-26)10-8-19(9-11-25)28-18-6-4-17(5-7-18)22-3-2-14-34-22;1-16-12-28-33(29-16)18-5-3-17(4-6-18)13-31-10-8-24(7-9-26,21(25)15-31)32-14-19(23(27)35)20(30-32)11-22(34)36-2/h3-4,7-8,16,20,22H,2,5-6,9-13,15,17-18H2,1H3,(H2,31,36);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);2-7,14,16,19,28H,8-12,15H2,1H3,(H2,27,32);3-6,12,14,21H,7-8,10-11,13,15H2,1-2H3,(H2,27,35).
What are the key properties of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate?
1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate has a molecular weight of 1961.21 g/mol, XLogP of 12.36, 32 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(4-methyltriazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158131115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).