4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

C26H29FN6O6S — CID 56849127

IUPAC4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C26H29FN6O6S/c1-38-11-12-39-26(25(34)35)9-7-16(8-10-26)21-22(40(2,36)37)23(28)33-24(31-21)20(14-30-33)17-13-29-32(15-17)19-5-3-18(27)4-6-19/h3-6,13-16H,7-12,28H2,1-2H3,(H,34,35)
InChIKeyGWFQONQBCBBRJQ-UHFFFAOYSA-N
MW572.62 g/mol
LogP2.85
Rot. Bonds9

About 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 56849127) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID56849127
Molecular FormulaC26H29FN6O6S
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C26H29FN6O6S/c1-38-11-12-39-26(25(34)35)9-7-16(8-10-26)21-22(40(2,36)37)23(28)33-24(31-21)20(14-30-33)17-13-29-32(15-17)19-5-3-18(27)4-6-19/h3-6,13-16H,7-12,28H2,1-2H3,(H,34,35)
InChIKeyGWFQONQBCBBRJQ-UHFFFAOYSA-N
XLogP2.85
TPSA163.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 56849127) is 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is GWFQONQBCBBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-38-11-12-39-26(25(34)35)9-7-16(8-10-26)21-22(40(2,36)37)23(28)33-24(31-21)20(14-30-33)17-13-29-32(15-17)19-5-3-18(27)4-6-19/h3-6,13-16H,7-12,28H2,1-2H3,(H,34,35).
What are the key properties of 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 572.62 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).