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

C25H22ClF2N3O4 — CID 25096335

IUPAC2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCC(C)c1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H22ClF2N3O4/c1-14(2)22-17(12-15-4-6-16(7-5-15)31-11-3-10-29-31)24(35-25(27)28)21-19(34-13-20(32)33)9-8-18(26)23(21)30-22/h3-11,14,25H,12-13H2,1-2H3,(H,32,33)
InChIKeyXCRMSTSHKAEACW-UHFFFAOYSA-N
MW501.92 g/mol
LogP5.85
Rot. Bonds9

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

2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25096335) has the molecular formula C25H22ClF2N3O4 and a molecular weight of 501.92 g/mol. Its IUPAC name is 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
PubChem CID25096335
Molecular FormulaC25H22ClF2N3O4
Molecular Weight501.92 g/mol
Exact Mass501.13
IUPAC Name2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCC(C)c1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H22ClF2N3O4/c1-14(2)22-17(12-15-4-6-16(7-5-15)31-11-3-10-29-31)24(35-25(27)28)21-19(34-13-20(32)33)9-8-18(26)23(21)30-22/h3-11,14,25H,12-13H2,1-2H3,(H,32,33)
InChIKeyXCRMSTSHKAEACW-UHFFFAOYSA-N
XLogP5.85
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 25096335) is 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is CC(C)c1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is XCRMSTSHKAEACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O4/c1-14(2)22-17(12-15-4-6-16(7-5-15)31-11-3-10-29-31)24(35-25(27)28)21-19(34-13-20(32)33)9-8-18(26)23(21)30-22/h3-11,14,25H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 501.92 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-4-(difluoromethoxy)-2-propan-2-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25096335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).