1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C32H28FN5O3 — CID 155369288

About 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 155369288) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 155369288
• Molecular Formula: C32H28FN5O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1cc(F)cc(C)c1NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(C)c5)ccc34)cc2)CC1
• InChI: InChI=1S/C32H28FN5O3/c1-19-14-23(33)15-20(2)29(19)37-31(40)32(11-12-32)30(39)36-24-5-7-25(8-6-24)41-28-10-13-34-27-16-21(4-9-26(27)28)22-17-35-38(3)18-22/h4-10,13-18H,11-12H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: IRXQTTWSYMJOAQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 155369288) is 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is Cc1cc(F)cc(C)c1NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(C)c5)ccc34)cc2)CC1.

What is the InChIKey of 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is IRXQTTWSYMJOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-19-14-23(33)15-20(2)29(19)37-31(40)32(11-12-32)30(39)36-24-5-7-25(8-6-24)41-28-10-13-34-27-16-21(4-9-26(27)28)22-17-35-38(3)18-22/h4-10,13-18H,11-12H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 549.61 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155369288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).