1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C30H24FN5O5S — CID 155369343

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 155369343) has the molecular formula C30H24FN5O5S and a molecular weight of 585.62 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 155369343
• Molecular Formula: C30H24FN5O5S
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CS(=O)(=O)n1cc(-c2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ccnc3c2)cn1
• InChI: InChI=1S/C30H24FN5O5S/c1-42(39,40)36-18-20(17-33-36)19-2-11-25-26(16-19)32-15-12-27(25)41-24-9-7-23(8-10-24)35-29(38)30(13-14-30)28(37)34-22-5-3-21(31)4-6-22/h2-12,15-18H,13-14H2,1H3,(H,34,37)(H,35,38)
• InChIKey: OEZYNNSWJMKKCR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	5.19
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'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 155369343) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is CS(=O)(=O)n1cc(-c2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ccnc3c2)cn1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is OEZYNNSWJMKKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O5S/c1-42(39,40)36-18-20(17-33-36)19-2-11-25-26(16-19)32-15-12-27(25)41-24-9-7-23(8-10-24)35-29(38)30(13-14-30)28(37)34-22-5-3-21(31)4-6-22/h2-12,15-18H,13-14H2,1H3,(H,34,37)(H,35,38).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 585.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155369343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).