4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide

C26H25ClFN5O3 — CID 171645581

About 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide

4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide (PubChem CID 171645581) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
• PubChem CID: 171645581
• Molecular Formula: C26H25ClFN5O3
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
• SMILES: C=CCC(C)/N=C/C(=C\N)NC(=O)Cc1cc(Cl)c(Oc2ccnc3ccc(C(N)=O)cc23)cc1F
• InChI: InChI=1S/C26H25ClFN5O3/c1-3-4-15(2)32-14-18(13-29)33-25(34)11-17-10-20(27)24(12-21(17)28)36-23-7-8-31-22-6-5-16(26(30)35)9-19(22)23/h3,5-10,12-15H,1,4,11,29H2,2H3,(H2,30,35)(H,33,34)/b18-13+,32-14+
• InChIKey: KPABYLWATHZLKM-UYRJDCAPSA-N
• XLogP: 4.41
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide (CID 171645581) is 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide is C=CCC(C)/N=C/C(=C\N)NC(=O)Cc1cc(Cl)c(Oc2ccnc3ccc(C(N)=O)cc23)cc1F.

What is the InChIKey of 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?

The InChIKey is KPABYLWATHZLKM-UYRJDCAPSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-3-4-15(2)32-14-18(13-29)33-25(34)11-17-10-20(27)24(12-21(17)28)36-23-7-8-31-22-6-5-16(26(30)35)9-19(22)23/h3,5-10,12-15H,1,4,11,29H2,2H3,(H2,30,35)(H,33,34)/b18-13+,32-14+.

What are the key properties of 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?

4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 171645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).