3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide

C23H18F5N5O2 — CID 163265736

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide (PubChem CID 163265736) has the molecular formula C23H18F5N5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide
• PubChem CID: 163265736
• Molecular Formula: C23H18F5N5O2
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.14
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide
• SMILES: Nc1nc2cc(-c3ccc(CF)c(C(=O)NCC(F)(F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1
• InChI: InChI=1S/C23H18F5N5O2/c24-10-14-3-6-16(13-7-8-33-17(9-13)31-22(29)32-33)19(26)18(14)21(35)30-11-23(27,28)20(34)12-1-4-15(25)5-2-12/h1-9,20,34H,10-11H2,(H2,29,32)(H,30,35)/t20-/m0/s1
• InChIKey: JCWYGDFYFWPQJD-FQEVSTJZSA-N
• XLogP: 3.82
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide (CID 163265736) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide.

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

The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide is Nc1nc2cc(-c3ccc(CF)c(C(=O)NCC(F)(F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1.

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

The InChIKey is JCWYGDFYFWPQJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18F5N5O2/c24-10-14-3-6-16(13-7-8-33-17(9-13)31-22(29)32-33)19(26)18(14)21(35)30-11-23(27,28)20(34)12-1-4-15(25)5-2-12/h1-9,20,34H,10-11H2,(H2,29,32)(H,30,35)/t20-/m0/s1.

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide has a molecular weight of 491.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide is sourced from PubChem (CID 163265736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).