3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid

C25H21FN6O2 — CID 135353726

About 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid

3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid (PubChem CID 135353726) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
• PubChem CID: 135353726
• Molecular Formula: C25H21FN6O2
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.17
• IUPAC Name: 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
• SMILES: CC(CNc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F)C(=O)O
• InChI: InChI=1S/C25H21FN6O2/c1-15(25(33)34)13-28-22-7-5-18(12-19(22)26)21-8-9-23-24(29-21)32(31-30-23)14-16-4-6-20-17(11-16)3-2-10-27-20/h2-12,15,28H,13-14H2,1H3,(H,33,34)
• InChIKey: RCSXTNDXRBXJQU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid?

The IUPAC name of 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid (CID 135353726) is 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid is CC(CNc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F)C(=O)O.

What is the InChIKey of 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid?

The InChIKey is RCSXTNDXRBXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-15(25(33)34)13-28-22-7-5-18(12-19(22)26)21-8-9-23-24(29-21)32(31-30-23)14-16-4-6-20-17(11-16)3-2-10-27-20/h2-12,15,28H,13-14H2,1H3,(H,33,34).

What are the key properties of 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid?

3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid has a molecular weight of 456.48 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 135353726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).