(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-ethoxyphenyl)-2-pyridinyl]pentan-2-one

C32H27F6N3O2 — CID 148730428

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-ethoxyphenyl)-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 148730428) has the molecular formula C32H27F6N3O2 and a molecular weight of 599.58 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-ethoxyphenyl)-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 148730428
• Molecular Formula: C32H27F6N3O2
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.20
• 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-ethoxyphenyl)-2-pyridinyl]pentan-2-one
• SMILES: CCOc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C32H27F6N3O2/c1-2-43-23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38/h3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3/t19-,25?,26?/m1/s1
• InChIKey: OAVUSIHTGJHQBG-ILPVEIHGSA-N
• XLogP: 7.75
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	7.75
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-ethoxyphenyl)-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one (CID 148730428) 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-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one is CCOc1ccc(-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one?

The InChIKey is OAVUSIHTGJHQBG-ILPVEIHGSA-N. The full InChI is InChI=1S/C32H27F6N3O2/c1-2-43-23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38/h3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3/t19-,25?,26?/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-ethoxyphenyl)-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-ethoxyphenyl)-2-pyridinyl]pentan-2-one has a molecular weight of 599.58 g/mol, XLogP of 7.75, 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-ethoxyphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 148730428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).