2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid

C20H15F2N5O3 — CID 135313280

IUPAC2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)O)c2c1
InChIInChI=1S/C20H15F2N5O3/c1-26-18(23-10-24-26)19(28)25-12-7-6-11-8-16(27(20(29)30)15(11)9-12)13-4-2-3-5-14(13)17(21)22/h2-10,17H,1H3,(H,25,28)(H,29,30)
InChIKeyAQOXMUJOXOPOGV-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.15
Rot. Bonds4

About 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid

2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid (PubChem CID 135313280) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid
PubChem CID135313280
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)O)c2c1
InChIInChI=1S/C20H15F2N5O3/c1-26-18(23-10-24-26)19(28)25-12-7-6-11-8-16(27(20(29)30)15(11)9-12)13-4-2-3-5-14(13)17(21)22/h2-10,17H,1H3,(H,25,28)(H,29,30)
InChIKeyAQOXMUJOXOPOGV-UHFFFAOYSA-N
XLogP4.15
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid (CID 135313280) is 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid?
The canonical SMILES for 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid is Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)O)c2c1.
What is the InChIKey of 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid?
The InChIKey is AQOXMUJOXOPOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-26-18(23-10-24-26)19(28)25-12-7-6-11-8-16(27(20(29)30)15(11)9-12)13-4-2-3-5-14(13)17(21)22/h2-10,17H,1H3,(H,25,28)(H,29,30).
What are the key properties of 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid?
2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid has a molecular weight of 411.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid is sourced from PubChem (CID 135313280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).