8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one

C23H21F3N6O3 — CID 146221285

About 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one

8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one (PubChem CID 146221285) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
• PubChem CID: 146221285
• Molecular Formula: C23H21F3N6O3
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.16
• IUPAC Name: 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
• SMILES: COc1cc2ncc3c(c2cc1C1C=NN(C(F)F)C1C)n(-c1c(F)cncc1OC)c(=O)n3C
• InChI: InChI=1S/C23H21F3N6O3/c1-11-14(7-29-32(11)22(25)26)12-5-13-16(6-18(12)34-3)28-9-17-20(13)31(23(33)30(17)2)21-15(24)8-27-10-19(21)35-4/h5-11,14,22H,1-4H3
• InChIKey: CVDAZHMAWYCEJL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?

The IUPAC name of 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one (CID 146221285) is 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1C1C=NN(C(F)F)C1C)n(-c1c(F)cncc1OC)c(=O)n3C.

What is the InChIKey of 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?

The InChIKey is CVDAZHMAWYCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-11-14(7-29-32(11)22(25)26)12-5-13-16(6-18(12)34-3)28-9-17-20(13)31(23(33)30(17)2)21-15(24)8-27-10-19(21)35-4/h5-11,14,22H,1-4H3.

What are the key properties of 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?

8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one has a molecular weight of 486.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(difluoromethyl)-3-methyl-3,4-dihydropyrazol-4-yl]-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 146221285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).