3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C31H31FN6O3 — CID 157406504

IUPAC3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4C#N)n3)C(F)C2)ccc(-c2ccccc2)c1O
InChIInChI=1S/C31H31FN6O3/c1-19-21(7-8-23(29(19)40)20-5-3-2-4-6-20)16-37-12-10-31(9-11-33,28(32)18-37)38-17-25(30(35)41)26(36-38)14-27(39)24-13-22(24)15-34/h2-8,17,22,24,28,40H,9-10,12-14,16,18H2,1H3,(H2,35,41)
InChIKeyRAEPHWKBMOWGEF-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.79
Rot. Bonds9

About 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157406504) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID157406504
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4C#N)n3)C(F)C2)ccc(-c2ccccc2)c1O
InChIInChI=1S/C31H31FN6O3/c1-19-21(7-8-23(29(19)40)20-5-3-2-4-6-20)16-37-12-10-31(9-11-33,28(32)18-37)38-17-25(30(35)41)26(36-38)14-27(39)24-13-22(24)15-34/h2-8,17,22,24,28,40H,9-10,12-14,16,18H2,1H3,(H2,35,41)
InChIKeyRAEPHWKBMOWGEF-UHFFFAOYSA-N
XLogP3.79
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 157406504) is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4C#N)n3)C(F)C2)ccc(-c2ccccc2)c1O.
What is the InChIKey of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is RAEPHWKBMOWGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-19-21(7-8-23(29(19)40)20-5-3-2-4-6-20)16-37-12-10-31(9-11-33,28(32)18-37)38-17-25(30(35)41)26(36-38)14-27(39)24-13-22(24)15-34/h2-8,17,22,24,28,40H,9-10,12-14,16,18H2,1H3,(H2,35,41).
What are the key properties of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157406504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).