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

C21H22BrN3O2 — CID 71888395

IUPACN-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CCC1)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C21H22BrN3O2/c22-17-6-3-5-16(12-17)21(8-4-9-21)24-20(27)15-11-19(26)25(13-15)14-18-7-1-2-10-23-18/h1-3,5-7,10,12,15H,4,8-9,11,13-14H2,(H,24,27)
InChIKeyLCXJNBMMVPZWNI-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.39
Rot. Bonds5

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

N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 71888395) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID71888395
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC NameN-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CCC1)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C21H22BrN3O2/c22-17-6-3-5-16(12-17)21(8-4-9-21)24-20(27)15-11-19(26)25(13-15)14-18-7-1-2-10-23-18/h1-3,5-7,10,12,15H,4,8-9,11,13-14H2,(H,24,27)
InChIKeyLCXJNBMMVPZWNI-UHFFFAOYSA-N
XLogP3.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[1-(3-bromophenyl)cyclobutyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95580520
(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017804
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017803
(3S)-5-oxo-N-[(1-phenylcyclopropyl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825464
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55641669
methyl 3-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940747
(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 94081377
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72919255
N-(2,4-dichlorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 75808688
5-oxo-1-(pyridin-2-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide
CID 56703795

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 71888395) is N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is O=C(NC1(c2cccc(Br)c2)CCC1)C1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is LCXJNBMMVPZWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-17-6-3-5-16(12-17)21(8-4-9-21)24-20(27)15-11-19(26)25(13-15)14-18-7-1-2-10-23-18/h1-3,5-7,10,12,15H,4,8-9,11,13-14H2,(H,24,27).
What are the key properties of N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)cyclobutyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71888395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).