2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid

C24H19ClF3N3O4 — CID 25096584

IUPAC2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2ccc(Cl)n2)cc1
InChIInChI=1S/C24H19ClF3N3O4/c1-2-17-15(11-13-3-5-14(6-4-13)31-10-9-19(25)30-31)23(35-24(27)28)21-18(34-12-20(32)33)8-7-16(26)22(21)29-17/h3-10,24H,2,11-12H2,1H3,(H,32,33)
InChIKeyIJLAMIJVGKYAEL-UHFFFAOYSA-N
MW505.88 g/mol
LogP5.43
Rot. Bonds9

About 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid

2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid (PubChem CID 25096584) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid
PubChem CID25096584
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Name2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2ccc(Cl)n2)cc1
InChIInChI=1S/C24H19ClF3N3O4/c1-2-17-15(11-13-3-5-14(6-4-13)31-10-9-19(25)30-31)23(35-24(27)28)21-18(34-12-20(32)33)8-7-16(26)22(21)29-17/h3-10,24H,2,11-12H2,1H3,(H,32,33)
InChIKeyIJLAMIJVGKYAEL-UHFFFAOYSA-N
XLogP5.43
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid (CID 25096584) is 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid is CCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2ccc(Cl)n2)cc1.
What is the InChIKey of 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid?
The InChIKey is IJLAMIJVGKYAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-2-17-15(11-13-3-5-14(6-4-13)31-10-9-19(25)30-31)23(35-24(27)28)21-18(34-12-20(32)33)8-7-16(26)22(21)29-17/h3-10,24H,2,11-12H2,1H3,(H,32,33).
What are the key properties of 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid?
2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid has a molecular weight of 505.88 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25096584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).