1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol

C22H25F3N4O — CID 66612438

IUPAC1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(O)CC1CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C22H25F3N4O/c1-14(30)11-15-5-7-18(8-6-15)27-20-9-10-29-21(28-20)19(13-26-29)16-3-2-4-17(12-16)22(23,24)25/h2-4,9-10,12-15,18,30H,5-8,11H2,1H3,(H,27,28)
InChIKeyWDLSMXXVGKUAPE-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol

1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 66612438) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
PubChem CID66612438
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(O)CC1CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C22H25F3N4O/c1-14(30)11-15-5-7-18(8-6-15)27-20-9-10-29-21(28-20)19(13-26-29)16-3-2-4-17(12-16)22(23,24)25/h2-4,9-10,12-15,18,30H,5-8,11H2,1H3,(H,27,28)
InChIKeyWDLSMXXVGKUAPE-UHFFFAOYSA-N
XLogP5.16
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (CID 66612438) is 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is CC(O)CC1CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is WDLSMXXVGKUAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-14(30)11-15-5-7-18(8-6-15)27-20-9-10-29-21(28-20)19(13-26-29)16-3-2-4-17(12-16)22(23,24)25/h2-4,9-10,12-15,18,30H,5-8,11H2,1H3,(H,27,28).
What are the key properties of 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 418.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 66612438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).