5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C20H19F3N4O — CID 154026708

IUPAC5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccccc1CN1c2ncccc2C=NC1N1CC2CC1CO2
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)17-6-2-1-4-14(17)10-27-18-13(5-3-7-24-18)9-25-19(27)26-11-16-8-15(26)12-28-16/h1-7,9,15-16,19H,8,10-12H2
InChIKeyUZUUWMUGSNHOAV-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.30
Rot. Bonds3

About 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 154026708) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID154026708
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccccc1CN1c2ncccc2C=NC1N1CC2CC1CO2
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)17-6-2-1-4-14(17)10-27-18-13(5-3-7-24-18)9-25-19(27)26-11-16-8-15(26)12-28-16/h1-7,9,15-16,19H,8,10-12H2
InChIKeyUZUUWMUGSNHOAV-UHFFFAOYSA-N
XLogP3.30
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 154026708) is 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)(F)c1ccccc1CN1c2ncccc2C=NC1N1CC2CC1CO2.
What is the InChIKey of 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UZUUWMUGSNHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c21-20(22,23)17-6-2-1-4-14(17)10-27-18-13(5-3-7-24-18)9-25-19(27)26-11-16-8-15(26)12-28-16/h1-7,9,15-16,19H,8,10-12H2.
What are the key properties of 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 388.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 154026708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).