2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C26H36F2N6O2 — CID 160911965

IUPAC2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(NCCC(C)(C)O)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H36F2N6O2/c1-16(2)17-5-7-19(8-6-17)34-15-18(23(32-34)24(27)28)13-21(35)20-14-30-33-12-9-22(31-25(20)33)29-11-10-26(3,4)36/h9,12,14-17,19,24,36H,5-8,10-11,13H2,1-4H3,(H,29,31)
InChIKeySQXFLDDWLLMHPN-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.25
Rot. Bonds10

About 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 160911965) has the molecular formula C26H36F2N6O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID160911965
Molecular FormulaC26H36F2N6O2
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Name2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(NCCC(C)(C)O)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H36F2N6O2/c1-16(2)17-5-7-19(8-6-17)34-15-18(23(32-34)24(27)28)13-21(35)20-14-30-33-12-9-22(31-25(20)33)29-11-10-26(3,4)36/h9,12,14-17,19,24,36H,5-8,10-11,13H2,1-4H3,(H,29,31)
InChIKeySQXFLDDWLLMHPN-UHFFFAOYSA-N
XLogP5.25
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Related Compounds

US20240368194, Example 4
CID 172879066
5-amino-2-cyclohexyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516690
2-amino-5-cyclohexyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516692
N-[5-[1-(3,3-difluorocyclohexyl)ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123262056
N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[4-(trifluoromethyl)cyclohexyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124009293
1-[5-[(5S)-5-amino-3,3-difluorocyclohexyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone
CID 138727726
[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 140928636
N-[2-(5-methyl-3,4-dihydropyridin-2-yl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144446178
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156523644
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156523753
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156523918
N-[3-(difluoromethyl)-1-(4-methylcyclohexyl)pyrazol-4-yl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156795209

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 160911965) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(NCCC(C)(C)O)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is SQXFLDDWLLMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O2/c1-16(2)17-5-7-19(8-6-17)34-15-18(23(32-34)24(27)28)13-21(35)20-14-30-33-12-9-22(31-25(20)33)29-11-10-26(3,4)36/h9,12,14-17,19,24,36H,5-8,10-11,13H2,1-4H3,(H,29,31).
What are the key properties of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 502.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 160911965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).