(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C18H18BrN3O2 — CID 25348516

IUPAC(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N2C[C@@H](C(=O)NCc3ccccn3)CC2=O)ccc1Br
InChIInChI=1S/C18H18BrN3O2/c1-12-8-15(5-6-16(12)19)22-11-13(9-17(22)23)18(24)21-10-14-4-2-3-7-20-14/h2-8,13H,9-11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyAXHAAPNLOAGNTH-ZDUSSCGKSA-N
MW388.27 g/mol
LogP2.82
Rot. Bonds4

About (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 25348516) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID25348516
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N2C[C@@H](C(=O)NCc3ccccn3)CC2=O)ccc1Br
InChIInChI=1S/C18H18BrN3O2/c1-12-8-15(5-6-16(12)19)22-11-13(9-17(22)23)18(24)21-10-14-4-2-3-7-20-14/h2-8,13H,9-11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyAXHAAPNLOAGNTH-ZDUSSCGKSA-N
XLogP2.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93018322
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649
1-[3-(difluoromethyl)phenyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 166541592
methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate
CID 97068146
(3S)-5-oxo-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1-phenylpyrrolidine-3-carboxamide
CID 39044737
1-(2,6-dichlorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113191249
1-(4-bromo-3-methylphenyl)-5-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55734362
1-(2,6-difluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113192245
(3S)-5-oxo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1-phenylpyrrolidine-3-carboxamide
CID 39047766

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 25348516) is (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1cc(N2C[C@@H](C(=O)NCc3ccccn3)CC2=O)ccc1Br.
What is the InChIKey of (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is AXHAAPNLOAGNTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-12-8-15(5-6-16(12)19)22-11-13(9-17(22)23)18(24)21-10-14-4-2-3-7-20-14/h2-8,13H,9-11H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 388.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 25348516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).