2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

C19H13F3N6O3 — CID 135289769

IUPAC2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)O
InChIInChI=1S/C19H13F3N6O3/c1-27-17(24-8-25-27)18(29)26-15-6-13-9(7-23-15)4-14(28(13)19(30)31)12-5-10(20)2-3-11(12)16(21)22/h2-8,16H,1H3,(H,30,31)(H,23,26,29)
InChIKeyHOWOQGAVCDSONM-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.69
Rot. Bonds4

About 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 135289769) has the molecular formula C19H13F3N6O3 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
PubChem CID135289769
Molecular FormulaC19H13F3N6O3
Molecular Weight430.35 g/mol
Exact Mass430.10
IUPAC Name2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)O
InChIInChI=1S/C19H13F3N6O3/c1-27-17(24-8-25-27)18(29)26-15-6-13-9(7-23-15)4-14(28(13)19(30)31)12-5-10(20)2-3-11(12)16(21)22/h2-8,16H,1H3,(H,30,31)(H,23,26,29)
InChIKeyHOWOQGAVCDSONM-UHFFFAOYSA-N
XLogP3.69
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 135289769) is 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is Cn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)O.
What is the InChIKey of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The InChIKey is HOWOQGAVCDSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3/c1-27-17(24-8-25-27)18(29)26-15-6-13-9(7-23-15)4-14(28(13)19(30)31)12-5-10(20)2-3-11(12)16(21)22/h2-8,16H,1H3,(H,30,31)(H,23,26,29).
What are the key properties of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 430.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).