4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one

C33H30ClFN4O4 — CID 158313917

About 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one (PubChem CID 158313917) has the molecular formula C33H30ClFN4O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one
• PubChem CID: 158313917
• Molecular Formula: C33H30ClFN4O4
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.19
• IUPAC Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(Cn2cccn2)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)cc2cccnc12
• InChI: InChI=1S/C33H30ClFN4O4/c1-32(2)19-43-31-23(32)17-28(38-30(31)21-7-8-25(35)24(34)15-21)33(41,18-39-13-5-12-37-39)10-9-26(40)22-14-20-6-4-11-36-29(20)27(16-22)42-3/h4-8,11-17,41H,9-10,18-19H2,1-3H3
• InChIKey: GOACHCUGCQLCDG-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one?

The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one (CID 158313917) is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one.

What is the SMILES notation for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one?

The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one is COc1cc(C(=O)CCC(O)(Cn2cccn2)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)cc2cccnc12.

What is the InChIKey of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one?

The InChIKey is GOACHCUGCQLCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O4/c1-32(2)19-43-31-23(32)17-28(38-30(31)21-7-8-25(35)24(34)15-21)33(41,18-39-13-5-12-37-39)10-9-26(40)22-14-20-6-4-11-36-29(20)27(16-22)42-3/h4-8,11-17,41H,9-10,18-19H2,1-3H3.

What are the key properties of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one?

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one has a molecular weight of 601.08 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)-5-pyrazol-1-ylpentan-1-one is sourced from PubChem (CID 158313917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).