[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone

C25H22ClFN4O — CID 118128208

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-c3ccccn3)nc12
InChIInChI=1S/C25H22ClFN4O/c1-15-17(26)10-11-20-22(15)30-24(29-20)25(2)12-6-14-31(25)23(32)21-16(7-5-8-18(21)27)19-9-3-4-13-28-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyJGPPTWMAUDXPKB-VWLOTQADSA-N
MW448.93 g/mol
LogP5.88
Rot. Bonds3

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone (PubChem CID 118128208) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone
PubChem CID118128208
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-c3ccccn3)nc12
InChIInChI=1S/C25H22ClFN4O/c1-15-17(26)10-11-20-22(15)30-24(29-20)25(2)12-6-14-31(25)23(32)21-16(7-5-8-18(21)27)19-9-3-4-13-28-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyJGPPTWMAUDXPKB-VWLOTQADSA-N
XLogP5.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dichloro-N-[(2r)-2-(5,6-Dimethyl-1h-Benzimidazol-2-Yl)-2-Phenylethyl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 91799239
6-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-1H-benzimidazole-4-carboxamide
CID 11841877
2-(1,1,3,3-tetramethyl-2H-pyrrolo[3,4-c]pyridin-6-yl)-1H-benzimidazole-4-carboxamide
CID 25257451
Azsmo-23
CID 1831449
4-(5-Chlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-benzamide
CID 9845284
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 24180462
(6-chloro-1-methyl-1H-indol-5-yl)(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)methanone
CID 44426970
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73330891
N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331039
N-(3-chlorophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331041
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331185

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone (CID 118128208) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone is Cc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-c3ccccn3)nc12.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The InChIKey is JGPPTWMAUDXPKB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-15-17(26)10-11-20-22(15)30-24(29-20)25(2)12-6-14-31(25)23(32)21-16(7-5-8-18(21)27)19-9-3-4-13-28-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone has a molecular weight of 448.93 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 118128208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).