2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol

C20H16F3N5O — CID 21065605

IUPAC2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
SMILESOC(c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)18(29)15-12-26-28-17(25-11-13-5-4-8-24-10-13)9-16(27-19(15)28)14-6-2-1-3-7-14/h1-10,12,18,25,29H,11H2
InChIKeyKUEMRYYTVUJAHT-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.00
Rot. Bonds5

About 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol

2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol (PubChem CID 21065605) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
PubChem CID21065605
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
SMILESOC(c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)18(29)15-12-26-28-17(25-11-13-5-4-8-24-10-13)9-16(27-19(15)28)14-6-2-1-3-7-14/h1-10,12,18,25,29H,11H2
InChIKeyKUEMRYYTVUJAHT-UHFFFAOYSA-N
XLogP4.00
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol (CID 21065605) is 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol is OC(c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol?
The InChIKey is KUEMRYYTVUJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)18(29)15-12-26-28-17(25-11-13-5-4-8-24-10-13)9-16(27-19(15)28)14-6-2-1-3-7-14/h1-10,12,18,25,29H,11H2.
What are the key properties of 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol?
2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol has a molecular weight of 399.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol is sourced from PubChem (CID 21065605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).