1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride

C34H32ClFN6O3 — CID 155369094

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride

1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride (PubChem CID 155369094) has the molecular formula C34H32ClFN6O3 and a molecular weight of 627.12 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride
• PubChem CID: 155369094
• Molecular Formula: C34H32ClFN6O3
• Molecular Weight: 627.12 g/mol
• Exact Mass: 626.22
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride
• SMILES: Cl.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(C6CCNCC6)c5)ccc34)cc2)CC1
• InChI: InChI=1S/C34H31FN6O3.ClH/c35-24-2-4-25(5-3-24)39-32(42)34(14-15-34)33(43)40-26-6-8-28(9-7-26)44-31-13-18-37-30-19-22(1-10-29(30)31)23-20-38-41(21-23)27-11-16-36-17-12-27;/h1-10,13,18-21,27,36H,11-12,14-17H2,(H,39,42)(H,40,43);1H
• InChIKey: FFMRWEAIBHUXKY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.12
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride (CID 155369094) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride.

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

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride is Cl.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(C6CCNCC6)c5)ccc34)cc2)CC1.

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

The InChIKey is FFMRWEAIBHUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3.ClH/c35-24-2-4-25(5-3-24)39-32(42)34(14-15-34)33(43)40-26-6-8-28(9-7-26)44-31-13-18-37-30-19-22(1-10-29(30)31)23-20-38-41(21-23)27-11-16-36-17-12-27;/h1-10,13,18-21,27,36H,11-12,14-17H2,(H,39,42)(H,40,43);1H.

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

1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride has a molecular weight of 627.12 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride is sourced from PubChem (CID 155369094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).