[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C22H17ClF3N7O — CID 118127669

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C22H17ClF3N7O/c1-11-7-18(20-30-15-8-13(22(24,25)26)14(23)9-16(15)31-20)32(10-11)21(34)19-17(4-3-12(2)29-19)33-27-5-6-28-33/h3-6,8-9,18H,1,7,10H2,2H3,(H,30,31)/t18-/m0/s1
InChIKeyQGDVINLHLFFGCH-SFHVURJKSA-N
MW487.87 g/mol
LogP4.66
Rot. Bonds3

About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118127669) has the molecular formula C22H17ClF3N7O and a molecular weight of 487.87 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-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]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118127669
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C22H17ClF3N7O/c1-11-7-18(20-30-15-8-13(22(24,25)26)14(23)9-16(15)31-20)32(10-11)21(34)19-17(4-3-12(2)29-19)33-27-5-6-28-33/h3-6,8-9,18H,1,7,10H2,2H3,(H,30,31)/t18-/m0/s1
InChIKeyQGDVINLHLFFGCH-SFHVURJKSA-N
XLogP4.66
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-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]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118127669) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-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]-4-methylidenepyrrolidin-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]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is QGDVINLHLFFGCH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c1-11-7-18(20-30-15-8-13(22(24,25)26)14(23)9-16(15)31-20)32(10-11)21(34)19-17(4-3-12(2)29-19)33-27-5-6-28-33/h3-6,8-9,18H,1,7,10H2,2H3,(H,30,31)/t18-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 487.87 g/mol, XLogP of 4.66, 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]-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118127669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).