5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C20H18F5N3O2S — CID 91331257

IUPAC5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2nc3ccccc3[nH]2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C20H18F5N3O2S/c1-9(2)7-10-11(8-31-19-26-12-5-3-4-6-13(12)27-19)16(20(23,24)25)28-15(17(21)22)14(10)18(29)30/h3-6,9,17H,7-8H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyCQLNIKDTJZRCCN-UHFFFAOYSA-N
MW459.44 g/mol
LogP6.10
Rot. Bonds7

About 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91331257) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91331257
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2nc3ccccc3[nH]2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C20H18F5N3O2S/c1-9(2)7-10-11(8-31-19-26-12-5-3-4-6-13(12)27-19)16(20(23,24)25)28-15(17(21)22)14(10)18(29)30/h3-6,9,17H,7-8H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyCQLNIKDTJZRCCN-UHFFFAOYSA-N
XLogP6.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91449834
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668776
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 2225945
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91331257) is 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2nc3ccccc3[nH]2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CQLNIKDTJZRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c1-9(2)7-10-11(8-31-19-26-12-5-3-4-6-13(12)27-19)16(20(23,24)25)28-15(17(21)22)14(10)18(29)30/h3-6,9,17H,7-8H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 459.44 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).