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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[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
SMILESCOc1cc(C(=O)CCC(O)(Cn2cccn2)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)cc2cccnc12
InChIInChI=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
InChIKeyGOACHCUGCQLCDG-UHFFFAOYSA-N
MW601.08 g/mol
LogP6.52
Rot. Bonds9

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 Name4-[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 CID158313917
Molecular FormulaC33H30ClFN4O4
Molecular Weight601.08 g/mol
Exact Mass600.19
IUPAC Name4-[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
SMILESCOc1cc(C(=O)CCC(O)(Cn2cccn2)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)cc2cccnc12
InChIInChI=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
InChIKeyGOACHCUGCQLCDG-UHFFFAOYSA-N
XLogP6.52
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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