1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C29H30FN5O2 — CID 159252671

IUPAC1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CC[C@@]1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F
InChIInChI=1S/C29H30FN5O2/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23/h1-9,18,23,27H,10-13,15-17,19H2,(H2,32,37)/t27-,29-/m1/s1
InChIKeyKVMPXOVARFSJOK-XRKRLSELSA-N
MW499.59 g/mol
LogP4.02
Rot. Bonds9

About 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 159252671) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID159252671
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CC[C@@]1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F
InChIInChI=1S/C29H30FN5O2/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23/h1-9,18,23,27H,10-13,15-17,19H2,(H2,32,37)/t27-,29-/m1/s1
InChIKeyKVMPXOVARFSJOK-XRKRLSELSA-N
XLogP4.02
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-biphenylyl{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 16187239
{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone
CID 16190887
US10138229, Example 9
CID 73052743
US10364238, Example 48
CID 121365021
US10138229, Example 1
CID 73051953
US10364238, Example 49
CID 121365022
US10364238, Example 50
CID 121365075
(2-fluoro-4-biphenylyl){1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone
CID 45202915
{1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone
CID 45211487
(2-fluoro-4-biphenylyl){1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone
CID 45224330
5-Tert-butyl-1-[[4-(4-fluorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18918953
5-Tert-butyl-2-[[4-(4-fluorobenzoyl)phenyl]methyl]pyrazolo[3,4-d]pyridazin-4-one
CID 18919065

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 159252671) is 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is N#CC[C@@]1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.
What is the InChIKey of 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is KVMPXOVARFSJOK-XRKRLSELSA-N. The full InChI is InChI=1S/C29H30FN5O2/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23/h1-9,18,23,27H,10-13,15-17,19H2,(H2,32,37)/t27-,29-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159252671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).