1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol

C20H21F3N4O2 — CID 66598162

IUPAC1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C20H21F3N4O2/c1-19(28)8-5-14(6-9-19)25-17-7-10-27-18(26-17)16(12-24-27)13-3-2-4-15(11-13)29-20(21,22)23/h2-4,7,10-12,14,28H,5-6,8-9H2,1H3,(H,25,26)
InChIKeyGTLGXHRGQKIRAJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.40
Rot. Bonds4

About 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol

1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol (PubChem CID 66598162) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
PubChem CID66598162
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C20H21F3N4O2/c1-19(28)8-5-14(6-9-19)25-17-7-10-27-18(26-17)16(12-24-27)13-3-2-4-15(11-13)29-20(21,22)23/h2-4,7,10-12,14,28H,5-6,8-9H2,1H3,(H,25,26)
InChIKeyGTLGXHRGQKIRAJ-UHFFFAOYSA-N
XLogP4.40
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol (CID 66598162) is 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol is CC1(O)CCC(Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The InChIKey is GTLGXHRGQKIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-19(28)8-5-14(6-9-19)25-17-7-10-27-18(26-17)16(12-24-27)13-3-2-4-15(11-13)29-20(21,22)23/h2-4,7,10-12,14,28H,5-6,8-9H2,1H3,(H,25,26).
What are the key properties of 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol has a molecular weight of 406.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 66598162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).