3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C17H18F5N5O — CID 123928898

IUPAC3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCC2=CC(F)(F)C=C21
InChIInChI=1S/C17H18F5N5O/c18-16(19)6-9-1-2-10(11(9)7-16)12(23)5-14(28)26-3-4-27-13(8-26)24-25-15(27)17(20,21)22/h6-7,10,12H,1-5,8,23H2
InChIKeyJPRGDTUSNLIIJX-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.27
Rot. Bonds3

About 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 123928898) has the molecular formula C17H18F5N5O and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID123928898
Molecular FormulaC17H18F5N5O
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Name3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCC2=CC(F)(F)C=C21
InChIInChI=1S/C17H18F5N5O/c18-16(19)6-9-1-2-10(11(9)7-16)12(23)5-14(28)26-3-4-27-13(8-26)24-25-15(27)17(20,21)22/h6-7,10,12H,1-5,8,23H2
InChIKeyJPRGDTUSNLIIJX-UHFFFAOYSA-N
XLogP2.27
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 123928898) is 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCC2=CC(F)(F)C=C21.
What is the InChIKey of 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is JPRGDTUSNLIIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5O/c18-16(19)6-9-1-2-10(11(9)7-16)12(23)5-14(28)26-3-4-27-13(8-26)24-25-15(27)17(20,21)22/h6-7,10,12H,1-5,8,23H2.
What are the key properties of 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 403.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 123928898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).