(4R)-4-[3-(4-cyclopropyloxyphenyl)-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

C33H27F6N3O2 — CID 149009733

About (4R)-4-[3-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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 149009733) has the molecular formula C33H27F6N3O2 and a molecular weight of 611.59 g/mol. Its IUPAC name is (4R)-4-[3-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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: 149009733
• Molecular Formula: C33H27F6N3O2
• Molecular Weight: 611.59 g/mol
• Exact Mass: 611.20
• IUPAC Name: (4R)-4-[3-(4-cyclopropyloxyphenyl)-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(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC2CC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
• InChI: InChI=1S/C33H27F6N3O2/c34-20-11-17(12-21(35)14-20)10-19(29-25(2-1-9-40-29)18-3-5-23(6-4-18)44-24-7-8-24)13-22(43)16-42-31-28(30(41-42)32(36)37)26-15-27(26)33(31,38)39/h1-6,9,11-12,14,19,24,26-27,32H,7-8,10,13,15-16H2/t19-,26?,27?/m1/s1
• InChIKey: QBHJPFLXEHVTOA-LWRMFSKNSA-N
• XLogP: 7.90
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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 149009733) is (4R)-4-[3-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC2CC2)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.

What is the InChIKey of (4R)-4-[3-(4-cyclopropyloxyphenyl)-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 QBHJPFLXEHVTOA-LWRMFSKNSA-N. The full InChI is InChI=1S/C33H27F6N3O2/c34-20-11-17(12-21(35)14-20)10-19(29-25(2-1-9-40-29)18-3-5-23(6-4-18)44-24-7-8-24)13-22(43)16-42-31-28(30(41-42)32(36)37)26-15-27(26)33(31,38)39/h1-6,9,11-12,14,19,24,26-27,32H,7-8,10,13,15-16H2/t19-,26?,27?/m1/s1.

What are the key properties of (4R)-4-[3-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-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 611.59 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(4-cyclopropyloxyphenyl)-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 149009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).