2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane

C26H33F2N7 — CID 155582429

IUPAC2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane
SMILESCC.CCc1ccc(-n2cc(-c3cc4nc(NC5CCCCC5N)ccn4n3)c(C(F)F)n2)cc1
InChIInChI=1S/C24H27F2N7.C2H6/c1-2-15-7-9-16(10-8-15)33-14-17(23(31-33)24(25)26)20-13-22-29-21(11-12-32(22)30-20)28-19-6-4-3-5-18(19)27;1-2/h7-14,18-19,24H,2-6,27H2,1H3,(H,28,29);1-2H3
InChIKeyXUTMGDSDRWCOOL-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.79
Rot. Bonds6

About 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane

2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane (PubChem CID 155582429) has the molecular formula C26H33F2N7 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane.

Molecular Properties

Compound Name2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane
PubChem CID155582429
Molecular FormulaC26H33F2N7
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane
SMILESCC.CCc1ccc(-n2cc(-c3cc4nc(NC5CCCCC5N)ccn4n3)c(C(F)F)n2)cc1
InChIInChI=1S/C24H27F2N7.C2H6/c1-2-15-7-9-16(10-8-15)33-14-17(23(31-33)24(25)26)20-13-22-29-21(11-12-32(22)30-20)28-19-6-4-3-5-18(19)27;1-2/h7-14,18-19,24H,2-6,27H2,1H3,(H,28,29);1-2H3
InChIKeyXUTMGDSDRWCOOL-UHFFFAOYSA-N
XLogP5.79
TPSA86.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane?
The IUPAC name of 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane (CID 155582429) is 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane.
What is the SMILES notation for 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane?
The canonical SMILES for 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane is CC.CCc1ccc(-n2cc(-c3cc4nc(NC5CCCCC5N)ccn4n3)c(C(F)F)n2)cc1.
What is the InChIKey of 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane?
The InChIKey is XUTMGDSDRWCOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7.C2H6/c1-2-15-7-9-16(10-8-15)33-14-17(23(31-33)24(25)26)20-13-22-29-21(11-12-32(22)30-20)28-19-6-4-3-5-18(19)27;1-2/h7-14,18-19,24H,2-6,27H2,1H3,(H,28,29);1-2H3.
What are the key properties of 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane?
2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane has a molecular weight of 481.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[3-(difluoromethyl)-1-(4-ethylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine;ethane is sourced from PubChem (CID 155582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).