(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H31N3O2 — CID 92609711

IUPAC(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCC2)C1
InChIInChI=1S/C25H31N3O2/c1-26-24(30)25(12-15-28(18-25)23(29)16-19-6-2-3-7-19)17-21-8-4-5-9-22(21)20-10-13-27-14-11-20/h4-5,8-11,13-14,19H,2-3,6-7,12,15-18H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyICAVSZYJKUMGBC-RUZDIDTESA-N
MW405.54 g/mol
LogP3.84
Rot. Bonds6

About (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92609711) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92609711
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCC2)C1
InChIInChI=1S/C25H31N3O2/c1-26-24(30)25(12-15-28(18-25)23(29)16-19-6-2-3-7-19)17-21-8-4-5-9-22(21)20-10-13-27-14-11-20/h4-5,8-11,13-14,19H,2-3,6-7,12,15-18H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyICAVSZYJKUMGBC-RUZDIDTESA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609735
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609749
1-(2-cyclohexylacetyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231067
1-[2-(2-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231146
(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609767
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609342
N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231154
N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231696
(3R)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609672
(3S)-1-butanoyl-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586242
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92609711) is (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCC2)C1.
What is the InChIKey of (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ICAVSZYJKUMGBC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N3O2/c1-26-24(30)25(12-15-28(18-25)23(29)16-19-6-2-3-7-19)17-21-8-4-5-9-22(21)20-10-13-27-14-11-20/h4-5,8-11,13-14,19H,2-3,6-7,12,15-18H2,1H3,(H,26,30)/t25-/m1/s1.
What are the key properties of (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92609711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).