2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C21H14F16N6O — CID 127045937

IUPAC2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C21H14F16N6O/c1-2-12-39-13-10(3-4-11(38-13)16(24,25)26)14(44)43(12)8-9-7-42(41-40-9)6-5-15(22,23)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h3-4,7H,2,5-6,8H2,1H3
InChIKeyAWSCRJJKZKBVQD-UHFFFAOYSA-N
MW670.35 g/mol
LogP6.14
Rot. Bonds10

About 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127045937) has the molecular formula C21H14F16N6O and a molecular weight of 670.35 g/mol. Its IUPAC name is 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127045937
Molecular FormulaC21H14F16N6O
Molecular Weight670.35 g/mol
Exact Mass670.10
IUPAC Name2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C21H14F16N6O/c1-2-12-39-13-10(3-4-11(38-13)16(24,25)26)14(44)43(12)8-9-7-42(41-40-9)6-5-15(22,23)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h3-4,7H,2,5-6,8H2,1H3
InChIKeyAWSCRJJKZKBVQD-UHFFFAOYSA-N
XLogP6.14
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.35
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127045937) is 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is AWSCRJJKZKBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F16N6O/c1-2-12-39-13-10(3-4-11(38-13)16(24,25)26)14(44)43(12)8-9-7-42(41-40-9)6-5-15(22,23)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 670.35 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127045937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).