3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide

C23H18ClF4N5O2 — CID 166596366

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide (PubChem CID 166596366) has the molecular formula C23H18ClF4N5O2 and a molecular weight of 507.88 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide
• PubChem CID: 166596366
• Molecular Formula: C23H18ClF4N5O2
• Molecular Weight: 507.88 g/mol
• Exact Mass: 507.11
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide
• SMILES: Cc1ccc([C@@H](O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)c(F)c1
• InChI: InChI=1S/C23H18ClF4N5O2/c1-11-2-3-14(16(25)8-11)20(34)23(27,28)10-30-21(35)18-15(24)5-4-13(19(18)26)12-6-7-33-17(9-12)31-22(29)32-33/h2-9,20,34H,10H2,1H3,(H2,29,32)(H,30,35)/t20-/m1/s1
• InChIKey: UBLHPXNZDKOECN-HXUWFJFHSA-N
• XLogP: 4.32
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.88
LogP ≤ 5	4.32
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)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide?

The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide (CID 166596366) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide.

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

The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide is Cc1ccc([C@@H](O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)c(F)c1.

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

The InChIKey is UBLHPXNZDKOECN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18ClF4N5O2/c1-11-2-3-14(16(25)8-11)20(34)23(27,28)10-30-21(35)18-15(24)5-4-13(19(18)26)12-6-7-33-17(9-12)31-22(29)32-33/h2-9,20,34H,10H2,1H3,(H2,29,32)(H,30,35)/t20-/m1/s1.

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 507.88 g/mol, XLogP of 4.32, 6 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)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 166596366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).