5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C32H30F5N3O2 — CID 158419723

About 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 158419723) has the molecular formula C32H30F5N3O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 158419723
• Molecular Formula: C32H30F5N3O2
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.23
• IUPAC Name: 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: COc1ccc(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c(C)c1
• InChI: InChI=1S/C32H30F5N3O2/c1-19-12-25(42-2)9-10-26(19)27-7-5-11-38-30(27)21(13-20-14-22(33)17-23(34)15-20)16-24(41)18-40-29-8-4-3-6-28(29)31(39-40)32(35,36)37/h5,7,9-12,14-15,17,21H,3-4,6,8,13,16,18H2,1-2H3
• InChIKey: YWFMUIKDWWFSQJ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 158419723) is 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is COc1ccc(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c(C)c1.

What is the InChIKey of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is YWFMUIKDWWFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N3O2/c1-19-12-25(42-2)9-10-26(19)27-7-5-11-38-30(27)21(13-20-14-22(33)17-23(34)15-20)16-24(41)18-40-29-8-4-3-6-28(29)31(39-40)32(35,36)37/h5,7,9-12,14-15,17,21H,3-4,6,8,13,16,18H2,1-2H3.

What are the key properties of 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 583.60 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 158419723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).