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

C23H21ClF3N5O3 — CID 42642109

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

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 42642109) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 42642109
• Molecular Formula: C23H21ClF3N5O3
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.13
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C/C(CN)=C1/CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)C1
• InChI: InChI=1S/C23H21ClF3N5O3/c1-10(7-28)11-3-2-4-31(8-11)19-14(25)5-12-18(17(19)24)32(9-13(20(12)33)23(34)35)22-16(27)6-15(26)21(29)30-22/h5-6,9H,2-4,7-8,28H2,1H3,(H2,29,30)(H,34,35)/b11-10+
• InChIKey: ZEDDFUAOAFMCMQ-ZHACJKMWSA-N
• XLogP: 3.61
• TPSA: 127.47 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	507.90
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 42642109) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is C/C(CN)=C1/CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)C1.

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

The InChIKey is ZEDDFUAOAFMCMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c1-10(7-28)11-3-2-4-31(8-11)19-14(25)5-12-18(17(19)24)32(9-13(20(12)33)23(34)35)22-16(27)6-15(26)21(29)30-22/h5-6,9H,2-4,7-8,28H2,1H3,(H2,29,30)(H,34,35)/b11-10+.

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

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 507.90 g/mol, XLogP of 3.61, 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)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 42642109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).