3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide

C23H19ClF3N5O — CID 167001640

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide (PubChem CID 167001640) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide
• PubChem CID: 167001640
• Molecular Formula: C23H19ClF3N5O
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.12
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide
• SMILES: C[C@@H](c1ccc(F)cc1)[C@@H](F)CNC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F
• InChI: InChI=1S/C23H19ClF3N5O/c1-12(13-2-4-15(25)5-3-13)18(26)11-29-22(33)20-17(24)7-6-16(21(20)27)14-8-9-32-19(10-14)30-23(28)31-32/h2-10,12,18H,11H2,1H3,(H2,28,31)(H,29,33)/t12-,18-/m0/s1
• InChIKey: BPUUIZYJRPUIJS-SGTLLEGYSA-N
• XLogP: 4.78
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide (CID 167001640) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide.

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

The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide is C[C@@H](c1ccc(F)cc1)[C@@H](F)CNC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F.

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

The InChIKey is BPUUIZYJRPUIJS-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-12(13-2-4-15(25)5-3-13)18(26)11-29-22(33)20-17(24)7-6-16(21(20)27)14-8-9-32-19(10-14)30-23(28)31-32/h2-10,12,18H,11H2,1H3,(H2,28,31)(H,29,33)/t12-,18-/m0/s1.

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide has a molecular weight of 473.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide is sourced from PubChem (CID 167001640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).