[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C21H20BrClN4O — CID 123986704

IUPAC[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(Br)cc3)nc3cc(Cl)cnc32)C1
InChIInChI=1S/C21H20BrClN4O/c22-16-5-3-14(4-6-16)19-25-18-9-17(23)10-24-20(18)27(19)12-13-7-8-26(11-13)21(28)15-1-2-15/h3-6,9-10,13,15H,1-2,7-8,11-12H2/t13-/m0/s1
InChIKeySNOMUOXFHZQILB-ZDUSSCGKSA-N
MW459.78 g/mol
LogP4.77
Rot. Bonds4

About [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 123986704) has the molecular formula C21H20BrClN4O and a molecular weight of 459.78 g/mol. Its IUPAC name is [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID123986704
Molecular FormulaC21H20BrClN4O
Molecular Weight459.78 g/mol
Exact Mass458.05
IUPAC Name[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(Br)cc3)nc3cc(Cl)cnc32)C1
InChIInChI=1S/C21H20BrClN4O/c22-16-5-3-14(4-6-16)19-25-18-9-17(23)10-24-20(18)27(19)12-13-7-8-26(11-13)21(28)15-1-2-15/h3-6,9-10,13,15H,1-2,7-8,11-12H2/t13-/m0/s1
InChIKeySNOMUOXFHZQILB-ZDUSSCGKSA-N
XLogP4.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[[2-(4-bromophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123440872
[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
[(3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 86691132
[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183434
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603
cyclopropyl-[3-[[2-[4-(2,4-dichlorophenyl)phenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943711

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 123986704) is [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(Br)cc3)nc3cc(Cl)cnc32)C1.
What is the InChIKey of [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is SNOMUOXFHZQILB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20BrClN4O/c22-16-5-3-14(4-6-16)19-25-18-9-17(23)10-24-20(18)27(19)12-13-7-8-26(11-13)21(28)15-1-2-15/h3-6,9-10,13,15H,1-2,7-8,11-12H2/t13-/m0/s1.
What are the key properties of [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 459.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 123986704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).