N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C35H26F8N6O2 — CID 78320442

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 78320442) has the molecular formula C35H26F8N6O2 and a molecular weight of 714.62 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 78320442
• Molecular Formula: C35H26F8N6O2
• Molecular Weight: 714.62 g/mol
• Exact Mass: 714.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC(C)(O)C#Cc1ccc(-c2cnc3[nH]ccc3c2F)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C35H26F8N6O2/c1-33(2,51)7-5-19-3-4-20(23-14-45-32-21(28(23)38)6-8-44-32)29(46-19)25(11-16-9-17(36)12-18(37)10-16)47-26(50)15-49-31-27(30(48-49)35(41,42)43)22-13-24(22)34(31,39)40/h3-4,6,8-10,12,14,22,24-25,51H,11,13,15H2,1-2H3,(H,44,45)(H,47,50)/t22-,24+,25-/m0/s1
• InChIKey: UVSHIVNLNSVTFD-CAOCKLPOSA-N
• XLogP: 6.69
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 78320442) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)(O)C#Cc1ccc(-c2cnc3[nH]ccc3c2F)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is UVSHIVNLNSVTFD-CAOCKLPOSA-N. The full InChI is InChI=1S/C35H26F8N6O2/c1-33(2,51)7-5-19-3-4-20(23-14-45-32-21(28(23)38)6-8-44-32)29(46-19)25(11-16-9-17(36)12-18(37)10-16)47-26(50)15-49-31-27(30(48-49)35(41,42)43)22-13-24(22)34(31,39)40/h3-4,6,8-10,12,14,22,24-25,51H,11,13,15H2,1-2H3,(H,44,45)(H,47,50)/t22-,24+,25-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 714.62 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 78320442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).