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

C22H15ClF5N5O2 — CID 166595915

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide (PubChem CID 166595915) has the molecular formula C22H15ClF5N5O2 and a molecular weight of 511.84 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-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)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide
• PubChem CID: 166595915
• Molecular Formula: C22H15ClF5N5O2
• Molecular Weight: 511.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide
• SMILES: Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@H](O)c4ccc(F)cc4F)c3F)ccn2n1
• InChI: InChI=1S/C22H15ClF5N5O2/c23-14-4-3-12(10-5-6-33-16(7-10)31-21(29)32-33)18(26)17(14)20(35)30-9-22(27,28)19(34)13-2-1-11(24)8-15(13)25/h1-8,19,34H,9H2,(H2,29,32)(H,30,35)/t19-/m1/s1
• InChIKey: XXYRQJUSJPPEAS-LJQANCHMSA-N
• XLogP: 4.15
• 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	511.84
LogP ≤ 5	4.15
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)-3-(2,4-difluorophenyl)-2,2-difluoro-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)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide (CID 166595915) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-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)-3-(2,4-difluorophenyl)-2,2-difluoro-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)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@H](O)c4ccc(F)cc4F)c3F)ccn2n1.

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

The InChIKey is XXYRQJUSJPPEAS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15ClF5N5O2/c23-14-4-3-12(10-5-6-33-16(7-10)31-21(29)32-33)18(26)17(14)20(35)30-9-22(27,28)19(34)13-2-1-11(24)8-15(13)25/h1-8,19,34H,9H2,(H2,29,32)(H,30,35)/t19-/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)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide?

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 511.84 g/mol, XLogP of 4.15, 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)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 166595915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).