(4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C32H22BrF7N4O2 — CID 158270411

About (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 158270411) has the molecular formula C32H22BrF7N4O2 and a molecular weight of 707.44 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 158270411
• Molecular Formula: C32H22BrF7N4O2
• Molecular Weight: 707.44 g/mol
• Exact Mass: 706.08
• IUPAC Name: (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: COc1ccc(C#Cc2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cn1
• InChI: InChI=1S/C32H22BrF7N4O2/c1-46-26-7-3-16(14-41-26)2-4-21-5-6-25(33)28(42-21)18(8-17-9-19(34)12-20(35)10-17)11-22(45)15-44-30-27(29(43-44)32(38,39)40)23-13-24(23)31(30,36)37/h3,5-7,9-10,12,14,18,23-24H,8,11,13,15H2,1H3/t18-,23+,24-/m1/s1
• InChIKey: JOVNOZOTCHEEID-PUZWTLIVSA-N
• XLogP: 7.34
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.44
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
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 (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 158270411) is (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is COc1ccc(C#Cc2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cn1.

What is the InChIKey of (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is JOVNOZOTCHEEID-PUZWTLIVSA-N. The full InChI is InChI=1S/C32H22BrF7N4O2/c1-46-26-7-3-16(14-41-26)2-4-21-5-6-25(33)28(42-21)18(8-17-9-19(34)12-20(35)10-17)11-22(45)15-44-30-27(29(43-44)32(38,39)40)23-13-24(23)31(30,36)37/h3,5-7,9-10,12,14,18,23-24H,8,11,13,15H2,1H3/t18-,23+,24-/m1/s1.

What are the key properties of (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

(4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 707.44 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 158270411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).