[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone

C26H24ClFN4O — CID 118127131

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone
SMILESCc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-c4ccccn4)ccc(C)c3F)nc2cc1Cl
InChIInChI=1S/C26H24ClFN4O/c1-14-7-8-17(19-6-4-5-10-29-19)22(23(14)28)26(33)32-11-9-15(2)24(32)25-30-20-12-16(3)18(27)13-21(20)31-25/h4-8,10,12-13,15,24H,9,11H2,1-3H3,(H,30,31)/t15-,24-/m0/s1
InChIKeyVINZFNPEULEOQE-OWJWWREXSA-N
MW462.96 g/mol
LogP6.26
Rot. Bonds3

About [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone (PubChem CID 118127131) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone
PubChem CID118127131
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone
SMILESCc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-c4ccccn4)ccc(C)c3F)nc2cc1Cl
InChIInChI=1S/C26H24ClFN4O/c1-14-7-8-17(19-6-4-5-10-29-19)22(23(14)28)26(33)32-11-9-15(2)24(32)25-30-20-12-16(3)18(27)13-21(20)31-25/h4-8,10,12-13,15,24H,9,11H2,1-3H3,(H,30,31)/t15-,24-/m0/s1
InChIKeyVINZFNPEULEOQE-OWJWWREXSA-N
XLogP6.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone (CID 118127131) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone is Cc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-c4ccccn4)ccc(C)c3F)nc2cc1Cl.
What is the InChIKey of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone?
The InChIKey is VINZFNPEULEOQE-OWJWWREXSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c1-14-7-8-17(19-6-4-5-10-29-19)22(23(14)28)26(33)32-11-9-15(2)24(32)25-30-20-12-16(3)18(27)13-21(20)31-25/h4-8,10,12-13,15,24H,9,11H2,1-3H3,(H,30,31)/t15-,24-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone has a molecular weight of 462.96 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(2-fluoro-3-methyl-6-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 118127131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).