5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C24H23F3N4O4 — CID 164852337

IUPAC5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1[nH]n2c(=O)cc(-c3cc(F)c(C4CCCCC4)c(F)c3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C24H23F3N4O4/c25-9-12-10-30(11-12)23(33)20-21(24(34)35)29-31-18(32)8-17(28-22(20)31)14-6-15(26)19(16(27)7-14)13-4-2-1-3-5-13/h6-8,12-13,29H,1-5,9-11H2,(H,34,35)
InChIKeyHIPKCCJPTGDFCT-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.76
Rot. Bonds5

About 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 164852337) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID164852337
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1[nH]n2c(=O)cc(-c3cc(F)c(C4CCCCC4)c(F)c3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C24H23F3N4O4/c25-9-12-10-30(11-12)23(33)20-21(24(34)35)29-31-18(32)8-17(28-22(20)31)14-6-15(26)19(16(27)7-14)13-4-2-1-3-5-13/h6-8,12-13,29H,1-5,9-11H2,(H,34,35)
InChIKeyHIPKCCJPTGDFCT-UHFFFAOYSA-N
XLogP3.76
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852310
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 176938827
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852426
3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852319
[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
CID 175831003
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 175266468
1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile
CID 147172683
2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid
CID 167762563
5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 170027470
4-(4-amino-2,6-difluorophenyl)piperidine-1-carboxylic acid
CID 18359197
(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093749
5-(3-aminopropyl)-2-cyclopentyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271064

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 164852337) is 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1[nH]n2c(=O)cc(-c3cc(F)c(C4CCCCC4)c(F)c3)nc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is HIPKCCJPTGDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-9-12-10-30(11-12)23(33)20-21(24(34)35)29-31-18(32)8-17(28-22(20)31)14-6-15(26)19(16(27)7-14)13-4-2-1-3-5-13/h6-8,12-13,29H,1-5,9-11H2,(H,34,35).
What are the key properties of 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 164852337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).