3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile

C28H24ClFN4O2 — CID 118127230

IUPAC3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile
SMILESCOc1ccc(-c2cccc(C#N)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H24ClFN4O2/c1-16-20(29)9-10-21-25(16)33-27(32-21)28(2)12-5-13-34(28)26(35)23-19(8-11-22(36-3)24(23)30)18-7-4-6-17(14-18)15-31/h4,6-11,14H,5,12-13H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyUQWDQPWJPMOPBV-NDEPHWFRSA-N
MW502.98 g/mol
LogP6.36
Rot. Bonds4

About 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile

3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile (PubChem CID 118127230) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile
PubChem CID118127230
Molecular FormulaC28H24ClFN4O2
Molecular Weight502.98 g/mol
Exact Mass502.16
IUPAC Name3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile
SMILESCOc1ccc(-c2cccc(C#N)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H24ClFN4O2/c1-16-20(29)9-10-21-25(16)33-27(32-21)28(2)12-5-13-34(28)26(35)23-19(8-11-22(36-3)24(23)30)18-7-4-6-17(14-18)15-31/h4,6-11,14H,5,12-13H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyUQWDQPWJPMOPBV-NDEPHWFRSA-N
XLogP6.36
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methoxybenzamide
CID 44534223
4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44535364
4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide
CID 44535381
(3R,4R)-3-(6-chloro-1H-benzimidazol-2-yl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168270850
US9732075, Example 5.149
CID 72694995
US9732075, Example 5.296
CID 118127015
US9732075, Example 5.191
CID 118127031
US9732075, Example 5.303
CID 118127129
US9732075, Example 5.184
CID 118127269
US9732075, Example 5.187
CID 118127274
US9732075, Example 5.188
CID 118127339
US11040966, Example 5.304
CID 118127367

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile?
The IUPAC name of 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile (CID 118127230) is 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile.
What is the SMILES notation for 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile?
The canonical SMILES for 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile is COc1ccc(-c2cccc(C#N)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F.
What is the InChIKey of 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile?
The InChIKey is UQWDQPWJPMOPBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-16-20(29)9-10-21-25(16)33-27(32-21)28(2)12-5-13-34(28)26(35)23-19(8-11-22(36-3)24(23)30)18-7-4-6-17(14-18)15-31/h4,6-11,14H,5,12-13H2,1-3H3,(H,32,33)/t28-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile?
3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile has a molecular weight of 502.98 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-3-fluoro-4-methoxyphenyl]benzonitrile is sourced from PubChem (CID 118127230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).