[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C29H28BrN3O2 — CID 66579362

IUPAC[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3nc4cccc(Br)c4n3C[C@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-35-24-13-11-21(12-14-24)20-5-7-22(8-6-20)28-31-26-4-2-3-25(30)27(26)33(28)18-19-15-16-32(17-19)29(34)23-9-10-23/h2-8,11-14,19,23H,9-10,15-18H2,1H3/t19-/m0/s1
InChIKeyNRERUUBKLLALMJ-IBGZPJMESA-N
MW530.47 g/mol
LogP6.40
Rot. Bonds6

About [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579362) has the molecular formula C29H28BrN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID66579362
Molecular FormulaC29H28BrN3O2
Molecular Weight530.47 g/mol
Exact Mass529.14
IUPAC Name[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3nc4cccc(Br)c4n3C[C@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-35-24-13-11-21(12-14-24)20-5-7-22(8-6-20)28-31-26-4-2-3-25(30)27(26)33(28)18-19-15-16-32(17-19)29(34)23-9-10-23/h2-8,11-14,19,23H,9-10,15-18H2,1H3/t19-/m0/s1
InChIKeyNRERUUBKLLALMJ-IBGZPJMESA-N
XLogP6.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579362) is [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is COc1ccc(-c2ccc(-c3nc4cccc(Br)c4n3C[C@H]3CCN(C(=O)C4CC4)C3)cc2)cc1.
What is the InChIKey of [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is NRERUUBKLLALMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H28BrN3O2/c1-35-24-13-11-21(12-14-24)20-5-7-22(8-6-20)28-31-26-4-2-3-25(30)27(26)33(28)18-19-15-16-32(17-19)29(34)23-9-10-23/h2-8,11-14,19,23H,9-10,15-18H2,1H3/t19-/m0/s1.
What are the key properties of [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 530.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).