4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol

C35H29F7N6O2 — CID 144693922

About 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 144693922) has the molecular formula C35H29F7N6O2 and a molecular weight of 698.64 g/mol. Its IUPAC name is 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 144693922
• Molecular Formula: C35H29F7N6O2
• Molecular Weight: 698.64 g/mol
• Exact Mass: 698.22
• IUPAC Name: 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1ccc(-c2cnc3[nH]ccc3c2)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/C35H29F7N6O2/c1-33(2,50)7-5-22-3-4-23(19-12-18-6-8-43-32(18)44-15-19)29(45-22)26(11-17-9-20(36)13-21(37)10-17)46-27(49)16-48-31-28(30(47-48)35(40,41)42)24-14-25(24)34(31,38)39/h3-4,6,8-10,12-13,15,24-27,46,49-50H,11,14,16H2,1-2H3,(H,43,44)/t24-,25+,26-,27?/m0/s1
• InChIKey: GLNINMQRQHZZSY-TWWXPJAFSA-N
• XLogP: 6.34
• TPSA: 111.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 144693922) is 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol.

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

The canonical SMILES for 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(-c2cnc3[nH]ccc3c2)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 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol?

The InChIKey is GLNINMQRQHZZSY-TWWXPJAFSA-N. The full InChI is InChI=1S/C35H29F7N6O2/c1-33(2,50)7-5-22-3-4-23(19-12-18-6-8-43-32(18)44-15-19)29(45-22)26(11-17-9-20(36)13-21(37)10-17)46-27(49)16-48-31-28(30(47-48)35(40,41)42)24-14-25(24)34(31,38)39/h3-4,6,8-10,12-13,15,24-27,46,49-50H,11,14,16H2,1-2H3,(H,43,44)/t24-,25+,26-,27?/m0/s1.

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

4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 698.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 144693922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).