11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C9H5F3N6O — CID 16653149

IUPAC11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESNn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C9H5F3N6O/c10-9(11,12)7-15-8-14-3-4-5(18(8)16-7)1-2-17(13)6(4)19/h1-3H,13H2
InChIKeyMBZWJWGVUVMISK-UHFFFAOYSA-N
MW270.17 g/mol
LogP0.17
Rot. Bonds

About 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653149) has the molecular formula C9H5F3N6O and a molecular weight of 270.17 g/mol. Its IUPAC name is 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653149
Molecular FormulaC9H5F3N6O
Molecular Weight270.17 g/mol
Exact Mass270.05
IUPAC Name11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESNn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C9H5F3N6O/c10-9(11,12)7-15-8-14-3-4-5(18(8)16-7)1-2-17(13)6(4)19/h1-3H,13H2
InChIKeyMBZWJWGVUVMISK-UHFFFAOYSA-N
XLogP0.17
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-methoxyethyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653982
7-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653983
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-propanoic acid, 6-oxo-, sodium salt
CID 23699500
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-3-carboxylic acid, 6,7-dihydro-6-oxo-, monosodium salt
CID 135744232
2,7-dimethylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653521
7-methyl-2-(methylthio)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653527
7-[3-(morpholin-4-yl)propyl]-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653992
7-ethylpyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one
CID 45589958
7-aminopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16763569
7-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653998
1-Pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide
CID 59580057
7-Methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91436729

Frequently Asked Questions

What is the IUPAC name of 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653149) is 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O.
What is the InChIKey of 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is MBZWJWGVUVMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6O/c10-9(11,12)7-15-8-14-3-4-5(18(8)16-7)1-2-17(13)6(4)19/h1-3H,13H2.
What are the key properties of 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 270.17 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).