2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C26H28F2N2O3S — CID 58433303

IUPAC2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccccc2)c1-c1cc(F)ccc1F
InChIInChI=1S/C26H28F2N2O3S/c1-34-26-24(21-13-20(27)11-12-22(21)28)25(19-5-3-2-4-6-19)30(29-26)14-17-7-9-18(10-8-17)15-33-16-23(31)32/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,31,32)
InChIKeyFDWDSHNQCTXTNV-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.12
Rot. Bonds9

About 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433303) has the molecular formula C26H28F2N2O3S and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433303
Molecular FormulaC26H28F2N2O3S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccccc2)c1-c1cc(F)ccc1F
InChIInChI=1S/C26H28F2N2O3S/c1-34-26-24(21-13-20(27)11-12-22(21)28)25(19-5-3-2-4-6-19)30(29-26)14-17-7-9-18(10-8-17)15-33-16-23(31)32/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,31,32)
InChIKeyFDWDSHNQCTXTNV-UHFFFAOYSA-N
XLogP6.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433303) is 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccccc2)c1-c1cc(F)ccc1F.
What is the InChIKey of 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is FDWDSHNQCTXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3S/c1-34-26-24(21-13-20(27)11-12-22(21)28)25(19-5-3-2-4-6-19)30(29-26)14-17-7-9-18(10-8-17)15-33-16-23(31)32/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,31,32).
What are the key properties of 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 486.58 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2,5-difluorophenyl)-3-methylsulfanyl-5-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).