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

C32H29ClFN3O6 — CID 157307816

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

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxypropoxy)-N-methylquinoline-6-carboxamide (PubChem CID 157307816) has the molecular formula C32H29ClFN3O6 and a molecular weight of 606.05 g/mol. Its IUPAC name is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxypropoxy)-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-hydroxypropoxy)-N-methylquinoline-6-carboxamide
• PubChem CID: 157307816
• Molecular Formula: C32H29ClFN3O6
• Molecular Weight: 606.05 g/mol
• Exact Mass: 605.17
• IUPAC Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxypropoxy)-N-methylquinoline-6-carboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCC(C)O
• InChI: InChI=1S/C32H29ClFN3O6/c1-18(38)17-42-27-15-25-22(14-23(27)30(41)35-2)26(7-10-36-25)43-31-24(33)11-20(16-37-31)13-29(40)32(8-9-32)28(39)12-19-3-5-21(34)6-4-19/h3-7,10-11,14-16,18,38H,8-9,12-13,17H2,1-2H3,(H,35,41)
• InChIKey: BCRQWNWISXNZSG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.05
LogP ≤ 5	5.04
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-hydroxypropoxy)-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-hydroxypropoxy)-N-methylquinoline-6-carboxamide (CID 157307816) is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxypropoxy)-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-hydroxypropoxy)-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-hydroxypropoxy)-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCC(C)O.

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

The InChIKey is BCRQWNWISXNZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3O6/c1-18(38)17-42-27-15-25-22(14-23(27)30(41)35-2)26(7-10-36-25)43-31-24(33)11-20(16-37-31)13-29(40)32(8-9-32)28(39)12-19-3-5-21(34)6-4-19/h3-7,10-11,14-16,18,38H,8-9,12-13,17H2,1-2H3,(H,35,41).

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

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxypropoxy)-N-methylquinoline-6-carboxamide has a molecular weight of 606.05 g/mol, XLogP of 5.04, 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-hydroxypropoxy)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 157307816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).