3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide

C23H18ClF4N5O2 — CID 166596348

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide (PubChem CID 166596348) 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-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide
• PubChem CID: 166596348
• 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-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide
• SMILES: Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC[C@H](O)c4ccc(C(F)(F)F)cc4)c3F)ccn2n1
• InChI: InChI=1S/C23H18ClF4N5O2/c24-16-6-5-15(13-8-10-33-18(11-13)31-22(29)32-33)20(25)19(16)21(35)30-9-7-17(34)12-1-3-14(4-2-12)23(26,27)28/h1-6,8,10-11,17,34H,7,9H2,(H2,29,32)(H,30,35)/t17-/m0/s1
• InChIKey: MLULYTTTYREQGB-KRWDZBQOSA-N
• XLogP: 4.64
• 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	4.64
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-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide?

The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide (CID 166596348) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]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-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide?

The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC[C@H](O)c4ccc(C(F)(F)F)cc4)c3F)ccn2n1.

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

The InChIKey is MLULYTTTYREQGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18ClF4N5O2/c24-16-6-5-15(13-8-10-33-18(11-13)31-22(29)32-33)20(25)19(16)21(35)30-9-7-17(34)12-1-3-14(4-2-12)23(26,27)28/h1-6,8,10-11,17,34H,7,9H2,(H2,29,32)(H,30,35)/t17-/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-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide?

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide has a molecular weight of 507.88 g/mol, XLogP of 4.64, 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-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide is sourced from PubChem (CID 166596348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).