1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H22F3N5O3 — CID 155369331

About 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155369331) has the molecular formula C30H22F3N5O3 and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155369331
• Molecular Formula: C30H22F3N5O3
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5ccn(C(F)F)n5)ccc34)cc2)CC1
• InChI: InChI=1S/C30H22F3N5O3/c31-19-2-4-20(5-3-19)35-27(39)30(13-14-30)28(40)36-21-6-8-22(9-7-21)41-26-11-15-34-25-17-18(1-10-23(25)26)24-12-16-38(37-24)29(32)33/h1-12,15-17,29H,13-14H2,(H,35,39)(H,36,40)
• InChIKey: IJUZJACJYQQWJM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.78
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-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155369331) is 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5ccn(C(F)F)n5)ccc34)cc2)CC1.

What is the InChIKey of 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is IJUZJACJYQQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O3/c31-19-2-4-20(5-3-19)35-27(39)30(13-14-30)28(40)36-21-6-8-22(9-7-21)41-26-11-15-34-25-17-18(1-10-23(25)26)24-12-16-38(37-24)29(32)33/h1-12,15-17,29H,13-14H2,(H,35,39)(H,36,40).

What are the key properties of 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 557.53 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155369331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).