1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C30H25FN6O3S — CID 155276512

About 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155276512) has the molecular formula C30H25FN6O3S and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155276512
• Molecular Formula: C30H25FN6O3S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.17
• IUPAC Name: 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CSn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(C)cc6)CC5)cc4F)c3cn2)cn1
• InChI: InChI=1S/C30H25FN6O3S/c1-18-3-5-20(6-4-18)35-28(38)30(10-11-30)29(39)36-21-7-8-27(23(31)13-21)40-26-9-12-32-25-14-24(33-16-22(25)26)19-15-34-37(17-19)41-2/h3-9,12-17H,10-11H2,1-2H3,(H,35,38)(H,36,39)
• InChIKey: KEIILEGRZZNPIK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 155276512) is 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is CSn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(C)cc6)CC5)cc4F)c3cn2)cn1.

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

The InChIKey is KEIILEGRZZNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3S/c1-18-3-5-20(6-4-18)35-28(38)30(10-11-30)29(39)36-21-7-8-27(23(31)13-21)40-26-9-12-32-25-14-24(33-16-22(25)26)19-15-34-37(17-19)41-2/h3-9,12-17H,10-11H2,1-2H3,(H,35,38)(H,36,39).

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

1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 568.63 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155276512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).