7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C31H25FN6O2 — CID 146634394

IUPAC7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCc1ncnn1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1
InChIInChI=1S/C31H25FN6O2/c1-20-34-19-35-38(20)23-12-13-24(27(32)14-23)28-15-25-26(31(39)40)16-33-30(29(25)36-28)37(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-16,19,36H,17-18H2,1H3,(H,39,40)
InChIKeyWZUNFJUWYCIVAF-UHFFFAOYSA-N
MW532.58 g/mol
LogP6.16
Rot. Bonds8

About 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146634394) has the molecular formula C31H25FN6O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146634394
Molecular FormulaC31H25FN6O2
Molecular Weight532.58 g/mol
Exact Mass532.20
IUPAC Name7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCc1ncnn1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1
InChIInChI=1S/C31H25FN6O2/c1-20-34-19-35-38(20)23-12-13-24(27(32)14-23)28-15-25-26(31(39)40)16-33-30(29(25)36-28)37(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-16,19,36H,17-18H2,1H3,(H,39,40)
InChIKeyWZUNFJUWYCIVAF-UHFFFAOYSA-N
XLogP6.16
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146634394) is 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cc1ncnn1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1.
What is the InChIKey of 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is WZUNFJUWYCIVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O2/c1-20-34-19-35-38(20)23-12-13-24(27(32)14-23)28-15-25-26(31(39)40)16-33-30(29(25)36-28)37(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-16,19,36H,17-18H2,1H3,(H,39,40).
What are the key properties of 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146634394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).