(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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one

C33H29F6N3O3 — CID 158677835

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-methoxyethoxy)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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one (PubChem CID 158677835) has the molecular formula C33H29F6N3O3 and a molecular weight of 629.60 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-methoxyethoxy)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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one
• PubChem CID: 158677835
• Molecular Formula: C33H29F6N3O3
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.21
• 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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one
• SMILES: COCCOc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C33H29F6N3O3/c1-44-9-10-45-24-6-4-19(5-7-24)25-3-2-8-40-29(25)20(11-18-12-21(34)15-22(35)13-18)14-23(43)17-42-31-28(30(41-42)32(36)37)26-16-27(26)33(31,38)39/h2-8,12-13,15,20,26-27,32H,9-11,14,16-17H2,1H3/t20-,26?,27?/m1/s1
• InChIKey: IESZIJDKAFAOQD-RHKGEPBNSA-N
• XLogP: 7.38
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-methoxyethoxy)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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one (CID 158677835) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one is COCCOc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.

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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one?

The InChIKey is IESZIJDKAFAOQD-RHKGEPBNSA-N. The full InChI is InChI=1S/C33H29F6N3O3/c1-44-9-10-45-24-6-4-19(5-7-24)25-3-2-8-40-29(25)20(11-18-12-21(34)15-22(35)13-18)14-23(43)17-42-31-28(30(41-42)32(36)37)26-16-27(26)33(31,38)39/h2-8,12-13,15,20,26-27,32H,9-11,14,16-17H2,1H3/t20-,26?,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-[4-(2-methoxyethoxy)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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one has a molecular weight of 629.60 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158677835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).