1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol

C20H20BrF3N4O — CID 176715624

IUPAC1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol
SMILESOC1(CNc2cc(C(F)(F)F)nc3cc(Br)nn23)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H20BrF3N4O/c21-16-11-18-26-15(20(22,23)24)10-17(28(18)27-16)25-12-19(29)8-6-14(7-9-19)13-4-2-1-3-5-13/h1-5,10-11,14,25,29H,6-9,12H2
InChIKeyWBFPYUTXPUDOOA-UHFFFAOYSA-N
MW469.31 g/mol
LogP5.01
Rot. Bonds4

About 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol

1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol (PubChem CID 176715624) has the molecular formula C20H20BrF3N4O and a molecular weight of 469.31 g/mol. Its IUPAC name is 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol
PubChem CID176715624
Molecular FormulaC20H20BrF3N4O
Molecular Weight469.31 g/mol
Exact Mass468.08
IUPAC Name1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol
SMILESOC1(CNc2cc(C(F)(F)F)nc3cc(Br)nn23)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H20BrF3N4O/c21-16-11-18-26-15(20(22,23)24)10-17(28(18)27-16)25-12-19(29)8-6-14(7-9-19)13-4-2-1-3-5-13/h1-5,10-11,14,25,29H,6-9,12H2
InChIKeyWBFPYUTXPUDOOA-UHFFFAOYSA-N
XLogP5.01
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol?
The IUPAC name of 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol (CID 176715624) is 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol?
The canonical SMILES for 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol is OC1(CNc2cc(C(F)(F)F)nc3cc(Br)nn23)CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol?
The InChIKey is WBFPYUTXPUDOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N4O/c21-16-11-18-26-15(20(22,23)24)10-17(28(18)27-16)25-12-19(29)8-6-14(7-9-19)13-4-2-1-3-5-13/h1-5,10-11,14,25,29H,6-9,12H2.
What are the key properties of 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol?
1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol has a molecular weight of 469.31 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-bromo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-4-phenylcyclohexan-1-ol is sourced from PubChem (CID 176715624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).