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

C113H114F6N24O10 — CID 160582657

IUPACbis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F
InChIInChI=1S/2C30H28F2N6O2.C28H32FN7O2.C25H26FN5O4/c2*31-25-13-20(19-4-2-1-3-5-19)6-7-21(25)16-37-11-9-30(8-10-33,28(32)18-37)38-17-24(29(35)40)26(36-38)14-27(39)23-12-22(23)15-34;1-2-35-13-9-23(32-35)20-5-3-19(4-6-20)16-34-14-11-28(10-12-30,26(29)18-34)36-17-22(27(31)38)24(33-36)15-25(37)21-7-8-21;1-34-23(32)13-20-19(24(28)33)15-31(29-20)25(8-10-27)9-11-30(16-22(25)26)14-17-4-6-18(7-5-17)21-3-2-12-35-21/h2*1-7,13,17,22-23,28H,8-9,11-12,14,16,18H2,(H2,35,40);3-6,9,13,17,21,26H,2,7-8,10-11,14-16,18H2,1H3,(H2,31,38);2-7,12,15,22H,8-9,11,13-14,16H2,1H3,(H2,28,33)
InChIKeyRBZHCCDQUAHDTL-UHFFFAOYSA-N
MW2082.30 g/mol
LogP13.88
Rot. Bonds36

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

bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 160582657) has the molecular formula C113H114F6N24O10 and a molecular weight of 2082.30 g/mol. Its IUPAC name is bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namebis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID160582657
Molecular FormulaC113H114F6N24O10
Molecular Weight2082.30 g/mol
Exact Mass2080.91
IUPAC Namebis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F
InChIInChI=1S/2C30H28F2N6O2.C28H32FN7O2.C25H26FN5O4/c2*31-25-13-20(19-4-2-1-3-5-19)6-7-21(25)16-37-11-9-30(8-10-33,28(32)18-37)38-17-24(29(35)40)26(36-38)14-27(39)23-12-22(23)15-34;1-2-35-13-9-23(32-35)20-5-3-19(4-6-20)16-34-14-11-28(10-12-30,26(29)18-34)36-17-22(27(31)38)24(33-36)15-25(37)21-7-8-21;1-34-23(32)13-20-19(24(28)33)15-31(29-20)25(8-10-27)9-11-30(16-22(25)26)14-17-4-6-18(7-5-17)21-3-2-12-35-21/h2*1-7,13,17,22-23,28H,8-9,11-12,14,16,18H2,(H2,35,40);3-6,9,13,17,21,26H,2,7-8,10-11,14-16,18H2,1H3,(H2,31,38);2-7,12,15,22H,8-9,11,13-14,16H2,1H3,(H2,28,33)
InChIKeyRBZHCCDQUAHDTL-UHFFFAOYSA-N
XLogP13.88
TPSA507.81 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.30
LogP ≤ 513.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]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)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 160582657) is bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2F)CC1F.
What is the InChIKey of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is RBZHCCDQUAHDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F2N6O2.C28H32FN7O2.C25H26FN5O4/c2*31-25-13-20(19-4-2-1-3-5-19)6-7-21(25)16-37-11-9-30(8-10-33,28(32)18-37)38-17-24(29(35)40)26(36-38)14-27(39)23-12-22(23)15-34;1-2-35-13-9-23(32-35)20-5-3-19(4-6-20)16-34-14-11-28(10-12-30,26(29)18-34)36-17-22(27(31)38)24(33-36)15-25(37)21-7-8-21;1-34-23(32)13-20-19(24(28)33)15-31(29-20)25(8-10-27)9-11-30(16-22(25)26)14-17-4-6-18(7-5-17)21-3-2-12-35-21/h2*1-7,13,17,22-23,28H,8-9,11-12,14,16,18H2,(H2,35,40);3-6,9,13,17,21,26H,2,7-8,10-11,14-16,18H2,1H3,(H2,31,38);2-7,12,15,22H,8-9,11,13-14,16H2,1H3,(H2,28,33).
What are the key properties of bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2082.30 g/mol, XLogP of 13.88, 36 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 160582657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).