1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid

C25H20F2N2O4 — CID 25033198

About 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 25033198) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 25033198
• Molecular Formula: C25H20F2N2O4
• Molecular Weight: 450.44 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1cc[nH]c1-c1ccc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)cc1
• InChI: InChI=1S/C25H20F2N2O4/c1-13-10-11-28-20(13)15-4-2-14(3-5-15)17-8-9-18-21(23(17)33-25(26)27)29(16-6-7-16)12-19(22(18)30)24(31)32/h2-5,8-12,16,25,28H,6-7H2,1H3,(H,31,32)
• InChIKey: AIOXJLRARJPSSH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid (CID 25033198) is 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid is Cc1cc[nH]c1-c1ccc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)cc1.

What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AIOXJLRARJPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-13-10-11-28-20(13)15-4-2-14(3-5-15)17-8-9-18-21(23(17)33-25(26)27)29(16-6-7-16)12-19(22(18)30)24(31)32/h2-5,8-12,16,25,28H,6-7H2,1H3,(H,31,32).

What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25033198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).