(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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one

C36H32F6N4O2 — CID 149181485

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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one (PubChem CID 149181485) has the molecular formula C36H32F6N4O2 and a molecular weight of 666.67 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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one
• PubChem CID: 149181485
• Molecular Formula: C36H32F6N4O2
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.24
• 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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one
• SMILES: O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(CC(=O)N2CCCC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C36H32F6N4O2/c37-24-13-21(14-25(38)17-24)12-23(16-26(47)19-46-34-31(33(44-46)35(39)40)28-18-29(28)36(34,41)42)32-27(4-3-9-43-32)22-7-5-20(6-8-22)15-30(48)45-10-1-2-11-45/h3-9,13-14,17,23,28-29,35H,1-2,10-12,15-16,18-19H2/t23-,28?,29?/m1/s1
• InChIKey: XBAYHLSRRYFNOE-XPCYEKABSA-N
• XLogP: 7.52
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	7.52
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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one (CID 149181485) 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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(CC(=O)N2CCCC2)cc1)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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one?

The InChIKey is XBAYHLSRRYFNOE-XPCYEKABSA-N. The full InChI is InChI=1S/C36H32F6N4O2/c37-24-13-21(14-25(38)17-24)12-23(16-26(47)19-46-34-31(33(44-46)35(39)40)28-18-29(28)36(34,41)42)32-27(4-3-9-43-32)22-7-5-20(6-8-22)15-30(48)45-10-1-2-11-45/h3-9,13-14,17,23,28-29,35H,1-2,10-12,15-16,18-19H2/t23-,28?,29?/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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one has a molecular weight of 666.67 g/mol, XLogP of 7.52, 11 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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 149181485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).