1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N5O6 — CID 155674598

About 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155674598) has the molecular formula C28H23F2N5O6 and a molecular weight of 563.52 g/mol. Its IUPAC name is 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155674598
• Molecular Formula: C28H23F2N5O6
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.16
• IUPAC Name: 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCO
• InChI: InChI=1S/C28H23F2N5O6/c29-15-1-3-16(4-2-15)34-26(38)28(6-7-28)27(39)35-17-11-20(30)25(33-14-17)41-22-5-8-32-21-13-23(40-10-9-36)19(24(31)37)12-18(21)22/h1-5,8,11-14,36H,6-7,9-10H2,(H2,31,37)(H,34,38)(H,35,39)
• InChIKey: IIPWYMYJHAEJQP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 165.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
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'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155674598) is 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCO.

What is the InChIKey of 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is IIPWYMYJHAEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O6/c29-15-1-3-16(4-2-15)34-26(38)28(6-7-28)27(39)35-17-11-20(30)25(33-14-17)41-22-5-8-32-21-13-23(40-10-9-36)19(24(31)37)12-18(21)22/h1-5,8,11-14,36H,6-7,9-10H2,(H2,31,37)(H,34,38)(H,35,39).

What are the key properties of 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 563.52 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[6-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxy-5-fluoro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155674598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).