[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone

C25H22ClFN4O — CID 118128292

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3cc(F)ccc3-c3cccnc3)nc12
InChIInChI=1S/C25H22ClFN4O/c1-15-20(26)8-9-21-22(15)30-24(29-21)25(2)10-4-12-31(25)23(32)19-13-17(27)6-7-18(19)16-5-3-11-28-14-16/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyMHWVPSMWBIWREJ-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]-(5-fluoro-2-pyridin-3-ylphenyl)methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone (PubChem CID 118128292) 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]-(5-fluoro-2-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone
PubChem CID118128292
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]-(5-fluoro-2-pyridin-3-ylphenyl)methanone
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3cc(F)ccc3-c3cccnc3)nc12
InChIInChI=1S/C25H22ClFN4O/c1-15-20(26)8-9-21-22(15)30-24(29-21)25(2)10-4-12-31(25)23(32)19-13-17(27)6-7-18(19)16-5-3-11-28-14-16/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyMHWVPSMWBIWREJ-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone (CID 118128292) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone is Cc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3cc(F)ccc3-c3cccnc3)nc12.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-ylphenyl)methanone?
The InChIKey is MHWVPSMWBIWREJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-15-20(26)8-9-21-22(15)30-24(29-21)25(2)10-4-12-31(25)23(32)19-13-17(27)6-7-18(19)16-5-3-11-28-14-16/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(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]-(5-fluoro-2-pyridin-3-ylphenyl)methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-fluoro-2-pyridin-3-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]-(5-fluoro-2-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 118128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).