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

C23H22ClFN6O — CID 118127438

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-n4nccn4)ccc(C)c3F)nc2cc1Cl
InChIInChI=1S/C23H22ClFN6O/c1-12-4-5-18(31-26-7-8-27-31)19(20(12)25)23(32)30-9-6-13(2)21(30)22-28-16-10-14(3)15(24)11-17(16)29-22/h4-5,7-8,10-11,13,21H,6,9H2,1-3H3,(H,28,29)/t13-,21-/m0/s1
InChIKeyDUXJDJUOXIYMEC-ZSEKCTLFSA-N
MW452.92 g/mol
LogP4.78
Rot. Bonds3

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

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127438) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 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-(triazol-2-yl)phenyl]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-(triazol-2-yl)phenyl]methanone
PubChem CID118127438
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-n4nccn4)ccc(C)c3F)nc2cc1Cl
InChIInChI=1S/C23H22ClFN6O/c1-12-4-5-18(31-26-7-8-27-31)19(20(12)25)23(32)30-9-6-13(2)21(30)22-28-16-10-14(3)15(24)11-17(16)29-22/h4-5,7-8,10-11,13,21H,6,9H2,1-3H3,(H,28,29)/t13-,21-/m0/s1
InChIKeyDUXJDJUOXIYMEC-ZSEKCTLFSA-N
XLogP4.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(triazol-2-yl)phenyl]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-(triazol-2-yl)phenyl]methanone (CID 118127438) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]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-(triazol-2-yl)phenyl]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-(triazol-2-yl)phenyl]methanone is Cc1cc2[nH]c([C@@H]3[C@@H](C)CCN3C(=O)c3c(-n4nccn4)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-(triazol-2-yl)phenyl]methanone?
The InChIKey is DUXJDJUOXIYMEC-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-12-4-5-18(31-26-7-8-27-31)19(20(12)25)23(32)30-9-6-13(2)21(30)22-28-16-10-14(3)15(24)11-17(16)29-22/h4-5,7-8,10-11,13,21H,6,9H2,1-3H3,(H,28,29)/t13-,21-/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-(triazol-2-yl)phenyl]methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 452.92 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).