3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide

C22H15ClF6N6O2 — CID 166596135

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide (PubChem CID 166596135) has the molecular formula C22H15ClF6N6O2 and a molecular weight of 544.84 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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide
• PubChem CID: 166596135
• Molecular Formula: C22H15ClF6N6O2
• Molecular Weight: 544.84 g/mol
• Exact Mass: 544.08
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide
• SMILES: Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@H](O)c4cccc(C(F)(F)F)n4)c3F)ccn2n1
• InChI: InChI=1S/C22H15ClF6N6O2/c23-12-5-4-11(10-6-7-35-15(8-10)33-20(30)34-35)17(24)16(12)19(37)31-9-21(25,26)18(36)13-2-1-3-14(32-13)22(27,28)29/h1-8,18,36H,9H2,(H2,30,34)(H,31,37)/t18-/m1/s1
• InChIKey: JRUKWWHAQPEKAA-GOSISDBHSA-N
• XLogP: 4.28
• TPSA: 118.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.84
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide (CID 166596135) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@H](O)c4cccc(C(F)(F)F)n4)c3F)ccn2n1.

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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide?

The InChIKey is JRUKWWHAQPEKAA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H15ClF6N6O2/c23-12-5-4-11(10-6-7-35-15(8-10)33-20(30)34-35)17(24)16(12)19(37)31-9-21(25,26)18(36)13-2-1-3-14(32-13)22(27,28)29/h1-8,18,36H,9H2,(H2,30,34)(H,31,37)/t18-/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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide?

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide has a molecular weight of 544.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).