4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide

C31H27ClFN3O6 — CID 159142048

About 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide (PubChem CID 159142048) has the molecular formula C31H27ClFN3O6 and a molecular weight of 592.02 g/mol. Its IUPAC name is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide
• PubChem CID: 159142048
• Molecular Formula: C31H27ClFN3O6
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.16
• IUPAC Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCO
• InChI: InChI=1S/C31H27ClFN3O6/c1-34-29(40)22-15-21-24(16-26(22)41-11-10-37)35-9-6-25(21)42-30-23(32)12-19(17-36-30)14-28(39)31(7-8-31)27(38)13-18-2-4-20(33)5-3-18/h2-6,9,12,15-17,37H,7-8,10-11,13-14H2,1H3,(H,34,40)
• InChIKey: KIFBVEQVUVKSAP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	4.65
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 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide?

The IUPAC name of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide (CID 159142048) is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide.

What is the SMILES notation for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide?

The canonical SMILES for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCO.

What is the InChIKey of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide?

The InChIKey is KIFBVEQVUVKSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O6/c1-34-29(40)22-15-21-24(16-26(22)41-11-10-37)35-9-6-25(21)42-30-23(32)12-19(17-36-30)14-28(39)31(7-8-31)27(38)13-18-2-4-20(33)5-3-18/h2-6,9,12,15-17,37H,7-8,10-11,13-14H2,1H3,(H,34,40).

What are the key properties of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide?

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide has a molecular weight of 592.02 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 159142048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).