5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H31FN4O3 — CID 164852426

IUPAC5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@@H](CO)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C26H31FN4O3/c1-16(15-32)24-23(26(34)30-13-17(12-27)14-30)25-28-21(11-22(33)31(25)29-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-11,16-18,29,32H,2-6,12-15H2,1H3/t16-/m0/s1
InChIKeySRPQWOVKAFMDDW-INIZCTEOSA-N
MW466.56 g/mol
LogP3.87
Rot. Bonds6

About 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164852426) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID164852426
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@@H](CO)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C26H31FN4O3/c1-16(15-32)24-23(26(34)30-13-17(12-27)14-30)25-28-21(11-22(33)31(25)29-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-11,16-18,29,32H,2-6,12-15H2,1H3/t16-/m0/s1
InChIKeySRPQWOVKAFMDDW-INIZCTEOSA-N
XLogP3.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 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) is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is C[C@@H](CO)c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SRPQWOVKAFMDDW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-16(15-32)24-23(26(34)30-13-17(12-27)14-30)25-28-21(11-22(33)31(25)29-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-11,16-18,29,32H,2-6,12-15H2,1H3/t16-/m0/s1.
What are the key properties of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 466.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164852426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).