N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

C35H26F7N7O3 — CID 135267453

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 135267453) has the molecular formula C35H26F7N7O3 and a molecular weight of 725.63 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• PubChem CID: 135267453
• Molecular Formula: C35H26F7N7O3
• Molecular Weight: 725.63 g/mol
• Exact Mass: 725.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• SMILES: CC(C)(O)C#Cc1ccc(-c2ccc3n[nH]c(=O)n3c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C=C[C@H]32)n1
• InChI: InChI=1S/C35H26F7N7O3/c1-33(2,52)10-9-21-4-5-22(18-3-8-26-45-46-32(51)48(26)15-18)29(43-21)25(13-17-11-19(36)14-20(37)12-17)44-27(50)16-49-31-28(30(47-49)35(40,41)42)23-6-7-24(23)34(31,38)39/h3-8,11-12,14-15,23-25,52H,13,16H2,1-2H3,(H,44,50)(H,46,51)/t23-,24+,25-/m0/s1
• InChIKey: LAKOECGYKUQNDZ-GVAUOCQISA-N
• XLogP: 5.18
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 135267453) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is CC(C)(O)C#Cc1ccc(-c2ccc3n[nH]c(=O)n3c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C=C[C@H]32)n1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is LAKOECGYKUQNDZ-GVAUOCQISA-N. The full InChI is InChI=1S/C35H26F7N7O3/c1-33(2,52)10-9-21-4-5-22(18-3-8-26-45-46-32(51)48(26)15-18)29(43-21)25(13-17-11-19(36)14-20(37)12-17)44-27(50)16-49-31-28(30(47-49)35(40,41)42)23-6-7-24(23)34(31,38)39/h3-8,11-12,14-15,23-25,52H,13,16H2,1-2H3,(H,44,50)(H,46,51)/t23-,24+,25-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 725.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 135267453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).