1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one

C27H26F3N3O4S — CID 118137545

About 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one

1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one (PubChem CID 118137545) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one
• PubChem CID: 118137545
• Molecular Formula: C27H26F3N3O4S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.16
• IUPAC Name: 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC32CC2)cc1
• InChI: InChI=1S/C27H26F3N3O4S/c1-37-20-9-7-19(8-10-20)33-22-21(23(31-33)27(28,29)30)25(11-12-25)15-32(24(22)34)18-5-3-17(4-6-18)26(13-14-26)16-38(2,35)36/h3-10H,11-16H2,1-2H3
• InChIKey: NYMDEPQBNIFOLZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one?

The IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one (CID 118137545) is 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one?

The canonical SMILES for 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC32CC2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one?

The InChIKey is NYMDEPQBNIFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-37-20-9-7-19(8-10-20)33-22-21(23(31-33)27(28,29)30)25(11-12-25)15-32(24(22)34)18-5-3-17(4-6-18)26(13-14-26)16-38(2,35)36/h3-10H,11-16H2,1-2H3.

What are the key properties of 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one?

1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one has a molecular weight of 545.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-6-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)spiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-7-one is sourced from PubChem (CID 118137545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).