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

C26H24ClF2N3O4 — CID 25097084

IUPAC2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-c3ccn(C(C)C)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C26H24ClF2N3O4/c1-14(2)32-11-10-20(31-32)17-6-4-16(5-7-17)12-18-15(3)23-21(35-13-22(33)34)9-8-19(27)24(23)30-25(18)36-26(28)29/h4-11,14,26H,12-13H2,1-3H3,(H,33,34)
InChIKeyXTUPBDFUFDYHGY-UHFFFAOYSA-N
MW515.94 g/mol
LogP6.30
Rot. Bonds9

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

2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25097084) has the molecular formula C26H24ClF2N3O4 and a molecular weight of 515.94 g/mol. Its IUPAC name is 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid
PubChem CID25097084
Molecular FormulaC26H24ClF2N3O4
Molecular Weight515.94 g/mol
Exact Mass515.14
IUPAC Name2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-c3ccn(C(C)C)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C26H24ClF2N3O4/c1-14(2)32-11-10-20(31-32)17-6-4-16(5-7-17)12-18-15(3)23-21(35-13-22(33)34)9-8-19(27)24(23)30-25(18)36-26(28)29/h4-11,14,26H,12-13H2,1-3H3,(H,33,34)
InChIKeyXTUPBDFUFDYHGY-UHFFFAOYSA-N
XLogP6.30
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid (CID 25097084) is 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid is Cc1c(Cc2ccc(-c3ccn(C(C)C)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is XTUPBDFUFDYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O4/c1-14(2)32-11-10-20(31-32)17-6-4-16(5-7-17)12-18-15(3)23-21(35-13-22(33)34)9-8-19(27)24(23)30-25(18)36-26(28)29/h4-11,14,26H,12-13H2,1-3H3,(H,33,34).
What are the key properties of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid?
2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 515.94 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[[4-(1-propan-2-ylpyrazol-3-yl)phenyl]methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25097084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).