1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

C28H21F2N5O3 — CID 145189088

About 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 145189088) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 145189088
• Molecular Formula: C28H21F2N5O3
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: [H]/N=C(\C=C)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cn1
• InChI: InChI=1S/C28H21F2N5O3/c1-2-21(31)23-14-22-19(15-33-23)24(9-12-32-22)38-25-8-7-18(13-20(25)30)35-27(37)28(10-11-28)26(36)34-17-5-3-16(29)4-6-17/h2-9,12-15,31H,1,10-11H2,(H,34,36)(H,35,37)/b31-21+
• InChIKey: LXGLXLKDJRLGJS-NJZRLIGZSA-N
• XLogP: 5.61
• TPSA: 117.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 145189088) is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is [H]/N=C(\C=C)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cn1.

What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is LXGLXLKDJRLGJS-NJZRLIGZSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c1-2-21(31)23-14-22-19(15-33-23)24(9-12-32-22)38-25-8-7-18(13-20(25)30)35-27(37)28(10-11-28)26(36)34-17-5-3-16(29)4-6-17/h2-9,12-15,31H,1,10-11H2,(H,34,36)(H,35,37)/b31-21+.

What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 513.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 145189088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).