5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid

C29H33FN4O5 — CID 118075453

About 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid

5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 118075453) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid
• PubChem CID: 118075453
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(n2cc(-c3ccc4c(c3Oc3ccc(F)cc3)CCC(C)(C)N4C(=O)O)cn2)C1
• InChI: InChI=1S/C29H33FN4O5/c1-28(2,3)39-27(37)32-16-20(17-32)33-15-18(14-31-33)22-10-11-24-23(12-13-29(4,5)34(24)26(35)36)25(22)38-21-8-6-19(30)7-9-21/h6-11,14-15,20H,12-13,16-17H2,1-5H3,(H,35,36)
• InChIKey: FUTAWSTUXDRXPS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?

The IUPAC name of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid (CID 118075453) is 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid.

What is the SMILES notation for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?

The canonical SMILES for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid is CC(C)(C)OC(=O)N1CC(n2cc(-c3ccc4c(c3Oc3ccc(F)cc3)CCC(C)(C)N4C(=O)O)cn2)C1.

What is the InChIKey of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?

The InChIKey is FUTAWSTUXDRXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-28(2,3)39-27(37)32-16-20(17-32)33-15-18(14-31-33)22-10-11-24-23(12-13-29(4,5)34(24)26(35)36)25(22)38-21-8-6-19(30)7-9-21/h6-11,14-15,20H,12-13,16-17H2,1-5H3,(H,35,36).

What are the key properties of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?

5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 118075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).