(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C25H29N3OS — CID 92580020

IUPAC(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccs2)C1
InChIInChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-12-28(18-25)17-23-9-5-13-30-23)15-20-6-3-7-21(14-20)22-8-4-11-26-16-22/h3-9,11,13-14,16,19H,10,12,15,17-18H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyJCJHGZRDGGXCMW-RUZDIDTESA-N
MW419.59 g/mol
LogP4.77
Rot. Bonds7

About (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 92580020) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID92580020
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccs2)C1
InChIInChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-12-28(18-25)17-23-9-5-13-30-23)15-20-6-3-7-21(14-20)22-8-4-11-26-16-22/h3-9,11,13-14,16,19H,10,12,15,17-18H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyJCJHGZRDGGXCMW-RUZDIDTESA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579999
1-[(3-fluorophenyl)methyl]-N-methyl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229581
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580032
1-benzyl-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 129460090
1-[(3-fluorophenyl)methyl]-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231071
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
(3R)-N-propan-2-yl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579692
(3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579898
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
N-propan-2-yl-1-(pyridin-2-ylmethyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805760
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
(3R)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579562

Frequently Asked Questions

What is the IUPAC name of (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 92580020) is (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccs2)C1.
What is the InChIKey of (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is JCJHGZRDGGXCMW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-12-28(18-25)17-23-9-5-13-30-23)15-20-6-3-7-21(14-20)22-8-4-11-26-16-22/h3-9,11,13-14,16,19H,10,12,15,17-18H2,1-2H3,(H,27,29)/t25-/m1/s1.
What are the key properties of (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92580020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).