2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

C23H26F2N4O2 — CID 18701330

IUPAC2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-16-10-11-19(26-15-16)17-8-6-7-9-18(17)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31)
InChIKeyFOULRDQWMBXREL-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.32
Rot. Bonds10

About 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701330) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID18701330
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-16-10-11-19(26-15-16)17-8-6-7-9-18(17)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31)
InChIKeyFOULRDQWMBXREL-UHFFFAOYSA-N
XLogP5.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2525992
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
2-(5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901247
AP-24600
CID 58945624
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
CID 6859195
2-(5-(2,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901615
2-(5-(3-fluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901616
2-(5-(3,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205111
2-(5-(4-fluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205512
6-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2535053
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 18701330) is 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is CCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is FOULRDQWMBXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-16-10-11-19(26-15-16)17-8-6-7-9-18(17)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 428.48 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).