1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H17Cl2F3N4O4 — CID 68523612

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 68523612) has the molecular formula C22H17Cl2F3N4O4 and a molecular weight of 529.30 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 68523612
• Molecular Formula: C22H17Cl2F3N4O4
• Molecular Weight: 529.30 g/mol
• Exact Mass: 528.06
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC/C(=C(\Cl)CO)C4)c(Cl)c32)c(F)cc1F
• InChI: InChI=1S/C22H17Cl2F3N4O4/c23-12(8-32)9-2-1-3-30(6-9)18-13(25)4-10-17(16(18)24)31(7-11(19(10)33)22(34)35)21-15(27)5-14(26)20(28)29-21/h4-5,7,32H,1-3,6,8H2,(H2,28,29)(H,34,35)/b12-9+
• InChIKey: LQPAWNGOQSIIMW-FMIVXFBMSA-N
• XLogP: 3.82
• TPSA: 121.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.30
LogP ≤ 5	3.82
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)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 68523612) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC/C(=C(\Cl)CO)C4)c(Cl)c32)c(F)cc1F.

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

The InChIKey is LQPAWNGOQSIIMW-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O4/c23-12(8-32)9-2-1-3-30(6-9)18-13(25)4-10-17(16(18)24)31(7-11(19(10)33)22(34)35)21-15(27)5-14(26)20(28)29-21/h4-5,7,32H,1-3,6,8H2,(H2,28,29)(H,34,35)/b12-9+.

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

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 529.30 g/mol, XLogP of 3.82, 4 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)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68523612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).