3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide

C22H18F4N6O3 — CID 169003940

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide (PubChem CID 169003940) has the molecular formula C22H18F4N6O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide.

Molecular Properties

• Compound Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide
• PubChem CID: 169003940
• Molecular Formula: C22H18F4N6O3
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.14
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide
• SMILES: COc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(F)cn1
• InChI: InChI=1S/C22H18F4N6O3/c1-35-15-5-3-13(11-6-7-32-16(8-11)30-21(27)31-32)18(24)17(15)20(34)29-10-22(25,26)19(33)14-4-2-12(23)9-28-14/h2-9,19,33H,10H2,1H3,(H2,27,31)(H,29,34)
• InChIKey: IHQCWLXILZBXAY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 127.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide?

The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide (CID 169003940) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide.

What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide?

The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide is COc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(F)cn1.

What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide?

The InChIKey is IHQCWLXILZBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O3/c1-35-15-5-3-13(11-6-7-32-16(8-11)30-21(27)31-32)18(24)17(15)20(34)29-10-22(25,26)19(33)14-4-2-12(23)9-28-14/h2-9,19,33H,10H2,1H3,(H2,27,31)(H,29,34).

What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide?

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide has a molecular weight of 490.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methoxybenzamide is sourced from PubChem (CID 169003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).