[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate

C28H31ClN6O4 — CID 170190296

IUPAC[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(Cl)c(C)c3n2COC(=O)C(C)C)c1
InChIInChI=1S/C28H31ClN6O4/c1-17(2)26(37)39-16-33-24-18(3)21(29)8-9-22(24)32-27(33)28(4)11-6-14-34(28)25(36)20-15-19(38-5)7-10-23(20)35-30-12-13-31-35/h7-10,12-13,15,17H,6,11,14,16H2,1-5H3/t28-/m0/s1
InChIKeyHGHMLNPWXLAFFV-NDEPHWFRSA-N
MW551.05 g/mol
LogP4.90
Rot. Bonds7

About [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate

[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate (PubChem CID 170190296) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
PubChem CID170190296
Molecular FormulaC28H31ClN6O4
Molecular Weight551.05 g/mol
Exact Mass550.21
IUPAC Name[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(Cl)c(C)c3n2COC(=O)C(C)C)c1
InChIInChI=1S/C28H31ClN6O4/c1-17(2)26(37)39-16-33-24-18(3)21(29)8-9-22(24)32-27(33)28(4)11-6-14-34(28)25(36)20-15-19(38-5)7-10-23(20)35-30-12-13-31-35/h7-10,12-13,15,17H,6,11,14,16H2,1-5H3/t28-/m0/s1
InChIKeyHGHMLNPWXLAFFV-NDEPHWFRSA-N
XLogP4.90
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(5-chloro-1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118128239
[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
CID 174110301
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127043
[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 118127074
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
5-methoxy-2-(triazol-2-yl)benzoyl chloride
CID 162404582
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118127867
[5-methoxy-2-(triazol-2-yl)phenyl]-phenylmethanone
CID 132521712
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
CID 118127712

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate?
The IUPAC name of [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate (CID 170190296) is [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate is COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(Cl)c(C)c3n2COC(=O)C(C)C)c1.
What is the InChIKey of [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate?
The InChIKey is HGHMLNPWXLAFFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-17(2)26(37)39-16-33-24-18(3)21(29)8-9-22(24)32-27(33)28(4)11-6-14-34(28)25(36)20-15-19(38-5)7-10-23(20)35-30-12-13-31-35/h7-10,12-13,15,17H,6,11,14,16H2,1-5H3/t28-/m0/s1.
What are the key properties of [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate?
[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate has a molecular weight of 551.05 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 170190296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).