3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C30H28F2N6O3 — CID 147886684

IUPAC3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F
InChIInChI=1S/C30H28F2N6O3/c31-24-12-22(18-4-2-1-3-5-18)26(39)11-20(24)15-37-9-7-30(6-8-33,28(32)17-37)38-16-23(29(35)41)25(36-38)13-27(40)21-10-19(21)14-34/h1-5,11-12,16,19,21,28,39H,6-7,9-10,13,15,17H2,(H2,35,41)
InChIKeyIBLVLBXPDHSUBH-UHFFFAOYSA-N
MW558.59 g/mol
LogP3.62
Rot. Bonds9

About 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 147886684) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID147886684
Molecular FormulaC30H28F2N6O3
Molecular Weight558.59 g/mol
Exact Mass558.22
IUPAC Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F
InChIInChI=1S/C30H28F2N6O3/c31-24-12-22(18-4-2-1-3-5-18)26(39)11-20(24)15-37-9-7-30(6-8-33,28(32)17-37)38-16-23(29(35)41)25(36-38)13-27(40)21-10-19(21)14-34/h1-5,11-12,16,19,21,28,39H,6-7,9-10,13,15,17H2,(H2,35,41)
InChIKeyIBLVLBXPDHSUBH-UHFFFAOYSA-N
XLogP3.62
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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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-[(2-fluoro-5-hydroxy-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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 147886684) is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-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-[(2-fluoro-5-hydroxy-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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F.
What is the InChIKey of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is IBLVLBXPDHSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c31-24-12-22(18-4-2-1-3-5-18)26(39)11-20(24)15-37-9-7-30(6-8-33,28(32)17-37)38-16-23(29(35)41)25(36-38)13-27(40)21-10-19(21)14-34/h1-5,11-12,16,19,21,28,39H,6-7,9-10,13,15,17H2,(H2,35,41).
What are the key properties of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 3.62, 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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 147886684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).