4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine

C26H25FN6O — CID 123177410

About 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine

4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine (PubChem CID 123177410) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine
• PubChem CID: 123177410
• Molecular Formula: C26H25FN6O
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.21
• IUPAC Name: 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine
• SMILES: CC(C)(N)CCOc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F
• InChI: InChI=1S/C26H25FN6O/c1-26(2,28)11-13-34-24-10-6-19(15-20(24)27)22-8-9-23-25(30-22)33(32-31-23)16-17-5-7-21-18(14-17)4-3-12-29-21/h3-10,12,14-15H,11,13,16,28H2,1-2H3
• InChIKey: LACAJHBFVCAZQH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 91.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine (CID 123177410) is 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine.

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

The canonical SMILES for 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine is CC(C)(N)CCOc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.

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

The InChIKey is LACAJHBFVCAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-26(2,28)11-13-34-24-10-6-19(15-20(24)27)22-8-9-23-25(30-22)33(32-31-23)16-17-5-7-21-18(14-17)4-3-12-29-21/h3-10,12,14-15H,11,13,16,28H2,1-2H3.

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

4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine has a molecular weight of 456.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine is sourced from PubChem (CID 123177410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).