(2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile

C27H17ClF3N5O2 — CID 87676185

About (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile

(2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile (PubChem CID 87676185) has the molecular formula C27H17ClF3N5O2 and a molecular weight of 535.91 g/mol. Its IUPAC name is (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile
• PubChem CID: 87676185
• Molecular Formula: C27H17ClF3N5O2
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.10
• IUPAC Name: (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile
• SMILES: N#C[C@@H](O)c1ccc(-c2c(-c3ccc(Cl)cc3)ccn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)cc1
• InChI: InChI=1S/C27H17ClF3N5O2/c28-20-8-6-17(7-9-20)21-11-12-35-25(24(21)19-4-2-18(3-5-19)22(37)13-32)34-36(26(35)38)15-16-1-10-23(33-14-16)27(29,30)31/h1-12,14,22,37H,15H2/t22-/m1/s1
• InChIKey: CHDLQMYWAFQIBP-JOCHJYFZSA-N
• XLogP: 5.50
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile?

The IUPAC name of (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile (CID 87676185) is (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile.

What is the SMILES notation for (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile?

The canonical SMILES for (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile is N#C[C@@H](O)c1ccc(-c2c(-c3ccc(Cl)cc3)ccn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)cc1.

What is the InChIKey of (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile?

The InChIKey is CHDLQMYWAFQIBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H17ClF3N5O2/c28-20-8-6-17(7-9-20)21-11-12-35-25(24(21)19-4-2-18(3-5-19)22(37)13-32)34-36(26(35)38)15-16-1-10-23(33-14-16)27(29,30)31/h1-12,14,22,37H,15H2/t22-/m1/s1.

What are the key properties of (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile?

(2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile has a molecular weight of 535.91 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 87676185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).