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

C22H17ClF4N4O4 — CID 42641995

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

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 42641995) has the molecular formula C22H17ClF4N4O4 and a molecular weight of 512.85 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 42641995
• Molecular Formula: C22H17ClF4N4O4
• Molecular Weight: 512.85 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(=C(F)CO)CC4)c(Cl)c32)c(F)cc1F
• InChI: InChI=1S/C22H17ClF4N4O4/c23-16-17-10(5-12(24)18(16)30-3-1-9(2-4-30)15(27)8-32)19(33)11(22(34)35)7-31(17)21-14(26)6-13(25)20(28)29-21/h5-7,32H,1-4,8H2,(H2,28,29)(H,34,35)
• InChIKey: LPSJMJMRSFNHTO-UHFFFAOYSA-N
• XLogP: 3.55
• 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	512.85
LogP ≤ 5	3.55
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-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 42641995) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(=C(F)CO)CC4)c(Cl)c32)c(F)cc1F.

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

The InChIKey is LPSJMJMRSFNHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O4/c23-16-17-10(5-12(24)18(16)30-3-1-9(2-4-30)15(27)8-32)19(33)11(22(34)35)7-31(17)21-14(26)6-13(25)20(28)29-21/h5-7,32H,1-4,8H2,(H2,28,29)(H,34,35).

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

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 512.85 g/mol, XLogP of 3.55, 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-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 42641995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).