N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C35H28F6N8O2 — CID 135267320

About N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 135267320) has the molecular formula C35H28F6N8O2 and a molecular weight of 706.65 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 135267320
• Molecular Formula: C35H28F6N8O2
• Molecular Weight: 706.65 g/mol
• Exact Mass: 706.22
• IUPAC Name: N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)O)ccc4-c4ccc5nnc(N)n5c4)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C35H28F6N8O2/c1-16-26-27-30(32(38)39)47-49(31(27)35(40,41)28(16)26)15-25(50)44-23(12-17-10-19(36)13-20(37)11-17)29-22(6-5-21(43-29)8-9-34(2,3)51)18-4-7-24-45-46-33(42)48(24)14-18/h4-7,10-11,13-14,23,26,28,32,51H,1,12,15H2,2-3H3,(H2,42,46)(H,44,50)/t23-,26+,28+/m0/s1
• InChIKey: YJAYVSWVKNEKMZ-DANFDKMISA-N
• XLogP: 5.38
• TPSA: 136.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 135267320) is N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)O)ccc4-c4ccc5nnc(N)n5c4)c3C(F)(F)[C@H]12.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is YJAYVSWVKNEKMZ-DANFDKMISA-N. The full InChI is InChI=1S/C35H28F6N8O2/c1-16-26-27-30(32(38)39)47-49(31(27)35(40,41)28(16)26)15-25(50)44-23(12-17-10-19(36)13-20(37)11-17)29-22(6-5-21(43-29)8-9-34(2,3)51)18-4-7-24-45-46-33(42)48(24)14-18/h4-7,10-11,13-14,23,26,28,32,51H,1,12,15H2,2-3H3,(H2,42,46)(H,44,50)/t23-,26+,28+/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 706.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 135267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).