1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C22H19F5N4O4 — CID 143016266

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016266) has the molecular formula C22H19F5N4O4 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143016266
• Molecular Formula: C22H19F5N4O4
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.13
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC(C(O)C(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12
• InChI: InChI=1S/C22H19F5N4O4/c1-8-15-10(4-12(23)16(8)30-3-2-9(6-30)17(32)19(26)27)18(33)11(22(34)35)7-31(15)21-14(25)5-13(24)20(28)29-21/h4-5,7,9,17,19,32H,2-3,6H2,1H3,(H2,28,29)(H,34,35)
• InChIKey: POIAMIRAPOJKPS-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 121.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 143016266) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC(C(O)C(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12.

What is the InChIKey of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is POIAMIRAPOJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O4/c1-8-15-10(4-12(23)16(8)30-3-2-9(6-30)17(32)19(26)27)18(33)11(22(34)35)7-31(15)21-14(25)5-13(24)20(28)29-21/h4-5,7,9,17,19,32H,2-3,6H2,1H3,(H2,28,29)(H,34,35).

What are the key properties of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 498.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).