(4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

C30H23BrF8N4O2 — CID 158171433

About (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 158171433) has the molecular formula C30H23BrF8N4O2 and a molecular weight of 703.43 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 158171433
• Molecular Formula: C30H23BrF8N4O2
• Molecular Weight: 703.43 g/mol
• Exact Mass: 702.09
• IUPAC Name: (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: COc1cc(-c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1
• InChI: InChI=1S/C30H23BrF8N4O2/c1-45-23-12-16(4-7-40-23)22-3-2-21(31)25(41-22)17(8-15-9-18(32)13-19(33)10-15)11-20(44)14-43-27-24(26(42-43)28(34)35)29(36,37)5-6-30(27,38)39/h2-4,7,9-10,12-13,17,28H,5-6,8,11,14H2,1H3/t17-/m1/s1
• InChIKey: IZHNXJASVQUCDT-QGZVFWFLSA-N
• XLogP: 8.29
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.43
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 158171433) is (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is COc1cc(-c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.

What is the InChIKey of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is IZHNXJASVQUCDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H23BrF8N4O2/c1-45-23-12-16(4-7-40-23)22-3-2-21(31)25(41-22)17(8-15-9-18(32)13-19(33)10-15)11-20(44)14-43-27-24(26(42-43)28(34)35)29(36,37)5-6-30(27,38)39/h2-4,7,9-10,12-13,17,28H,5-6,8,11,14H2,1H3/t17-/m1/s1.

What are the key properties of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

(4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 703.43 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 158171433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).