(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C18H18BrN3O2 — CID 93017804

IUPAC(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C18H18BrN3O2/c19-15-5-3-4-13(8-15)11-22-12-14(9-17(22)23)18(24)21-10-16-6-1-2-7-20-16/h1-8,14H,9-12H2,(H,21,24)/t14-/m0/s1
InChIKeyIZKUABNTCWSCPW-AWEZNQCLSA-N
MW388.27 g/mol
LogP2.51
Rot. Bonds5

About (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 93017804) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID93017804
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C18H18BrN3O2/c19-15-5-3-4-13(8-15)11-22-12-14(9-17(22)23)18(24)21-10-16-6-1-2-7-20-16/h1-8,14H,9-12H2,(H,21,24)/t14-/m0/s1
InChIKeyIZKUABNTCWSCPW-AWEZNQCLSA-N
XLogP2.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017803
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017809
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017811
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71888395
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72914762
(3S)-N-(furan-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94021658
(3R)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97278033
(3R)-1-[(3-bromophenyl)methyl]-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017753
1-[(3-bromophenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46109647
1-(2,6-dichlorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113191249

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 93017804) is (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1ccccn1)[C@H]1CC(=O)N(Cc2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is IZKUABNTCWSCPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c19-15-5-3-4-13(8-15)11-22-12-14(9-17(22)23)18(24)21-10-16-6-1-2-7-20-16/h1-8,14H,9-12H2,(H,21,24)/t14-/m0/s1.
What are the key properties of (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 388.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93017804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).