2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

C24H20F3N3O4 — CID 24995212

IUPAC2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H20F3N3O4/c1-2-18-16(12-14-4-6-15(7-5-14)30-11-3-10-28-30)23(34-24(26)27)21-19(33-13-20(31)32)9-8-17(25)22(21)29-18/h3-11,24H,2,12-13H2,1H3,(H,31,32)
InChIKeyPUKHCPWRVXQTQD-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.78
Rot. Bonds9

About 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 24995212) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
PubChem CID24995212
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H20F3N3O4/c1-2-18-16(12-14-4-6-15(7-5-14)30-11-3-10-28-30)23(34-24(26)27)21-19(33-13-20(31)32)9-8-17(25)22(21)29-18/h3-11,24H,2,12-13H2,1H3,(H,31,32)
InChIKeyPUKHCPWRVXQTQD-UHFFFAOYSA-N
XLogP4.78
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 24995212) is 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is CCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is PUKHCPWRVXQTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-2-18-16(12-14-4-6-15(7-5-14)30-11-3-10-28-30)23(34-24(26)27)21-19(33-13-20(31)32)9-8-17(25)22(21)29-18/h3-11,24H,2,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 471.44 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-ethyl-8-fluoro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 24995212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).