2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid

C26H22ClF2N3O4 — CID 25097331

IUPAC2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3cc(C4CC4)cn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C26H22ClF2N3O4/c1-14-19(10-15-2-6-18(7-3-15)32-12-17(11-30-32)16-4-5-16)25(36-26(28)29)31-24-20(27)8-9-21(23(14)24)35-13-22(33)34/h2-3,6-9,11-12,16,26H,4-5,10,13H2,1H3,(H,33,34)
InChIKeyVLYXMBYTYXIUPB-UHFFFAOYSA-N
MW513.93 g/mol
LogP5.92
Rot. Bonds9

About 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid

2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid (PubChem CID 25097331) has the molecular formula C26H22ClF2N3O4 and a molecular weight of 513.93 g/mol. Its IUPAC name is 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
PubChem CID25097331
Molecular FormulaC26H22ClF2N3O4
Molecular Weight513.93 g/mol
Exact Mass513.13
IUPAC Name2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3cc(C4CC4)cn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C26H22ClF2N3O4/c1-14-19(10-15-2-6-18(7-3-15)32-12-17(11-30-32)16-4-5-16)25(36-26(28)29)31-24-20(27)8-9-21(23(14)24)35-13-22(33)34/h2-3,6-9,11-12,16,26H,4-5,10,13H2,1H3,(H,33,34)
InChIKeyVLYXMBYTYXIUPB-UHFFFAOYSA-N
XLogP5.92
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid (CID 25097331) is 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid is Cc1c(Cc2ccc(-n3cc(C4CC4)cn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The InChIKey is VLYXMBYTYXIUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O4/c1-14-19(10-15-2-6-18(7-3-15)32-12-17(11-30-32)16-4-5-16)25(36-26(28)29)31-24-20(27)8-9-21(23(14)24)35-13-22(33)34/h2-3,6-9,11-12,16,26H,4-5,10,13H2,1H3,(H,33,34).
What are the key properties of 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid has a molecular weight of 513.93 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[[4-(4-cyclopropylpyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25097331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).