[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone

C26H31FN4O2 — CID 175831003

IUPAC[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
SMILESCC(CO)c1nn2ccc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C26H31FN4O2/c1-17(16-32)24-23(26(33)30-14-18(13-27)15-30)25-28-22(11-12-31(25)29-24)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,32H,2-6,13-16H2,1H3
InChIKeyIGZATDQCDLZIFH-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.58
Rot. Bonds6

About [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone

[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone (PubChem CID 175831003) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
PubChem CID175831003
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
SMILESCC(CO)c1nn2ccc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C26H31FN4O2/c1-17(16-32)24-23(26(33)30-14-18(13-27)15-30)25-28-22(11-12-31(25)29-24)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,32H,2-6,13-16H2,1H3
InChIKeyIGZATDQCDLZIFH-UHFFFAOYSA-N
XLogP4.58
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 175266468
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
N-[5-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoroprop-2-enamide
CID 169450427
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
1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile
CID 147172683
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone
CID 175090093
(4-cyclohexylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877330
6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 21471334
5-(4-cyclohexylphenyl)-3-[(2S)-2-ethylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 158883781

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone (CID 175831003) is [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone is CC(CO)c1nn2ccc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone?
The InChIKey is IGZATDQCDLZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-17(16-32)24-23(26(33)30-14-18(13-27)15-30)25-28-22(11-12-31(25)29-24)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,32H,2-6,13-16H2,1H3.
What are the key properties of [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone?
[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone has a molecular weight of 450.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 175831003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).