bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C117H122F4N22O14 — CID 158907243

IUPACbis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O.Cc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)o1
InChIInChI=1S/2C32H33FN6O3.C28H30FN5O3.C25H26FN5O5/c2*1-2-20-3-6-22(7-4-20)24-8-5-21(13-28(24)40)17-38-12-10-32(9-11-34,30(33)19-38)39-18-26(31(36)42)27(37-39)15-29(41)25-14-23(25)16-35;1-18-2-9-25(37-18)21-5-3-19(4-6-21)15-33-13-11-28(10-12-30,26(29)17-33)34-16-22(27(31)36)23(32-34)14-24(35)20-7-8-20;1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2*3-8,13,18,23,25,30,40H,2,9-10,12,14-15,17,19H2,1H3,(H2,36,42);2-6,9,16,20,26H,7-8,10-11,13-15,17H2,1H3,(H2,31,36);2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34)
InChIKeyJGETVYSBOGANHF-UHFFFAOYSA-N
MW2136.39 g/mol
LogP14.52
Rot. Bonds37

About bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158907243) has the molecular formula C117H122F4N22O14 and a molecular weight of 2136.39 g/mol. Its IUPAC name is bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namebis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID158907243
Molecular FormulaC117H122F4N22O14
Molecular Weight2136.39 g/mol
Exact Mass2134.94
IUPAC Namebis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O.Cc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)o1
InChIInChI=1S/2C32H33FN6O3.C28H30FN5O3.C25H26FN5O5/c2*1-2-20-3-6-22(7-4-20)24-8-5-21(13-28(24)40)17-38-12-10-32(9-11-34,30(33)19-38)39-18-26(31(36)42)27(37-39)15-29(41)25-14-23(25)16-35;1-18-2-9-25(37-18)21-5-3-19(4-6-21)15-33-13-11-28(10-12-30,26(29)17-33)34-16-22(27(31)36)23(32-34)14-24(35)20-7-8-20;1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2*3-8,13,18,23,25,30,40H,2,9-10,12,14-15,17,19H2,1H3,(H2,36,42);2-6,9,16,20,26H,7-8,10-11,13-15,17H2,1H3,(H2,31,36);2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34)
InChIKeyJGETVYSBOGANHF-UHFFFAOYSA-N
XLogP14.52
TPSA563.82 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.39
LogP ≤ 514.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 158907243) is bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5C#N)n4)C(F)C3)cc2O)cc1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O.Cc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)o1.
What is the InChIKey of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is JGETVYSBOGANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33FN6O3.C28H30FN5O3.C25H26FN5O5/c2*1-2-20-3-6-22(7-4-20)24-8-5-21(13-28(24)40)17-38-12-10-32(9-11-34,30(33)19-38)39-18-26(31(36)42)27(37-39)15-29(41)25-14-23(25)16-35;1-18-2-9-25(37-18)21-5-3-19(4-6-21)15-33-13-11-28(10-12-30,26(29)17-33)34-16-22(27(31)36)23(32-34)14-24(35)20-7-8-20;1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2*3-8,13,18,23,25,30,40H,2,9-10,12,14-15,17,19H2,1H3,(H2,36,42);2-6,9,16,20,26H,7-8,10-11,13-15,17H2,1H3,(H2,31,36);2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34).
What are the key properties of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2136.39 g/mol, XLogP of 14.52, 37 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158907243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).