(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one

C33H24F6N4O — CID 161303341

About (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one (PubChem CID 161303341) has the molecular formula C33H24F6N4O and a molecular weight of 606.57 g/mol. Its IUPAC name is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one
• PubChem CID: 161303341
• Molecular Formula: C33H24F6N4O
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.19
• IUPAC Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one
• SMILES: O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C33H24F6N4O/c34-20-9-17(10-21(35)12-20)8-19(29-24(6-3-7-41-29)26-15-40-14-18-4-1-2-5-23(18)26)11-22(44)16-43-31-28(30(42-43)32(36)37)25-13-27(25)33(31,38)39/h1-7,9-10,12,14-15,19,25,27,32H,8,11,13,16H2/t19-,25?,27?/m1/s1
• InChIKey: VMCADQKKKIDVFD-FQEBHOFPSA-N
• XLogP: 7.90
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one?

The IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one (CID 161303341) is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one.

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

The canonical SMILES for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.

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

The InChIKey is VMCADQKKKIDVFD-FQEBHOFPSA-N. The full InChI is InChI=1S/C33H24F6N4O/c34-20-9-17(10-21(35)12-20)8-19(29-24(6-3-7-41-29)26-15-40-14-18-4-1-2-5-23(18)26)11-22(44)16-43-31-28(30(42-43)32(36)37)25-13-27(25)33(31,38)39/h1-7,9-10,12,14-15,19,25,27,32H,8,11,13,16H2/t19-,25?,27?/m1/s1.

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

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one has a molecular weight of 606.57 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one is sourced from PubChem (CID 161303341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).