[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C22H19ClF3N7O — CID 72695102

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)n1
InChIInChI=1S/C22H19ClF3N7O/c1-12-4-5-17(33-27-7-8-28-33)18(29-12)19(34)32-9-3-6-21(32,2)20-30-15-10-13(22(24,25)26)14(23)11-16(15)31-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyOCZZWUHZTQKADF-NRFANRHFSA-N
MW489.89 g/mol
LogP4.67
Rot. Bonds3

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 72695102) has the molecular formula C22H19ClF3N7O and a molecular weight of 489.89 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID72695102
Molecular FormulaC22H19ClF3N7O
Molecular Weight489.89 g/mol
Exact Mass489.13
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)n1
InChIInChI=1S/C22H19ClF3N7O/c1-12-4-5-17(33-27-7-8-28-33)18(29-12)19(34)32-9-3-6-21(32,2)20-30-15-10-13(22(24,25)26)14(23)11-16(15)31-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,30,31)/t21-/m0/s1
InChIKeyOCZZWUHZTQKADF-NRFANRHFSA-N
XLogP4.67
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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US9732075, Example 6.132
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US9732075, Example 5.166
CID 72694892
US9732075, Example 5.142
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US9732075, Example 5.140
CID 72695100
US9732075, Example 5.170
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US9732075, Example 5.171
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US9732075, Example 6.67
CID 72695700
6-(4-chlorophenyl)-5-(3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-methyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one
CID 117723246
US9732075, Example 5.17
CID 118127057
US9732075, Example 5.200
CID 118127066
US9732075, Example 6.175
CID 118127068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 72695102) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)n1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is OCZZWUHZTQKADF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClF3N7O/c1-12-4-5-17(33-27-7-8-28-33)18(29-12)19(34)32-9-3-6-21(32,2)20-30-15-10-13(22(24,25)26)14(23)11-16(15)31-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 489.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 72695102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).