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

C25H21FN6O2 — CID 135353726

IUPAC3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F)C(=O)O
InChIInChI=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)
InChIKeyRCSXTNDXRBXJQU-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.36
Rot. Bonds7

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 Name3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
PubChem CID135353726
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F)C(=O)O
InChIInChI=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)
InChIKeyRCSXTNDXRBXJQU-UHFFFAOYSA-N
XLogP4.36
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).