5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

C29H40ClN5O2 — CID 129226780

IUPAC5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2Cl)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C29H40ClN5O2/c30-25-14-5-4-13-24(25)27-20-26(33-35(27)23-11-2-3-12-23)29(37)32-22(15-18-34-16-6-1-7-17-34)19-28(36)31-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,31,36)(H,32,37)/t22-/m0/s1
InChIKeyJYPKPKKWYMYVIH-QFIPXVFZSA-N
MW526.13 g/mol
LogP5.35
Rot. Bonds10

About 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (PubChem CID 129226780) has the molecular formula C29H40ClN5O2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
PubChem CID129226780
Molecular FormulaC29H40ClN5O2
Molecular Weight526.13 g/mol
Exact Mass525.29
IUPAC Name5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2Cl)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C29H40ClN5O2/c30-25-14-5-4-13-24(25)27-20-26(33-35(27)23-11-2-3-12-23)29(37)32-22(15-18-34-16-6-1-7-17-34)19-28(36)31-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,31,36)(H,32,37)/t22-/m0/s1
InChIKeyJYPKPKKWYMYVIH-QFIPXVFZSA-N
XLogP5.35
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (CID 129226780) is 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2Cl)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The InChIKey is JYPKPKKWYMYVIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H40ClN5O2/c30-25-14-5-4-13-24(25)27-20-26(33-35(27)23-11-2-3-12-23)29(37)32-22(15-18-34-16-6-1-7-17-34)19-28(36)31-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,31,36)(H,32,37)/t22-/m0/s1.
What are the key properties of 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide has a molecular weight of 526.13 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is sourced from PubChem (CID 129226780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).