(4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one

C36H31F6N3O2 — CID 148899595

About (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one

(4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one (PubChem CID 148899595) has the molecular formula C36H31F6N3O2 and a molecular weight of 651.65 g/mol. Its IUPAC name is (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one
• PubChem CID: 148899595
• Molecular Formula: C36H31F6N3O2
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.23
• IUPAC Name: (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one
• SMILES: O=C(Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1)CC1CC1
• InChI: InChI=1S/C36H31F6N3O2/c37-24-11-21(12-25(38)16-24)10-23(15-27(47)18-45-34-31(33(44-45)35(39)40)29-17-30(29)36(34,41)42)32-28(2-1-9-43-32)22-7-5-20(6-8-22)14-26(46)13-19-3-4-19/h1-2,5-9,11-12,16,19,23,29-30,35H,3-4,10,13-15,17-18H2/t23-,29?,30?/m1/s1
• InChIKey: PGNJRQVPWSTUJE-YJIDBOMVSA-N
• XLogP: 8.27
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one (CID 148899595) is (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one is O=C(Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1)CC1CC1.

What is the InChIKey of (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one?

The InChIKey is PGNJRQVPWSTUJE-YJIDBOMVSA-N. The full InChI is InChI=1S/C36H31F6N3O2/c37-24-11-21(12-25(38)16-24)10-23(15-27(47)18-45-34-31(33(44-45)35(39)40)29-17-30(29)36(34,41)42)32-28(2-1-9-43-32)22-7-5-20(6-8-22)14-26(46)13-19-3-4-19/h1-2,5-9,11-12,16,19,23,29-30,35H,3-4,10,13-15,17-18H2/t23-,29?,30?/m1/s1.

What are the key properties of (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one?

(4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one has a molecular weight of 651.65 g/mol, XLogP of 8.27, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-(3-cyclopropyl-2-oxopropyl)phenyl]-2-pyridinyl]-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)pentan-2-one is sourced from PubChem (CID 148899595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).