[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H20F3N5O4 — CID 118742661

IUPAC[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1c2c(cnn2C)CCN1C(=O)c1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-3-22-9-13-14-11(8-18-19(14)2)5-7-20(13)15(21)12-4-6-16-10-17-12;3-2(4,5)1(6)7/h4,6,8,10,13H,3,5,7,9H2,1-2H3;(H,6,7)
InChIKeyYGGLKOGSUBVFSW-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.62
Rot. Bonds4

About [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742661) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742661
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Name[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1c2c(cnn2C)CCN1C(=O)c1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-3-22-9-13-14-11(8-18-19(14)2)5-7-20(13)15(21)12-4-6-16-10-17-12;3-2(4,5)1(6)7/h4,6,8,10,13H,3,5,7,9H2,1-2H3;(H,6,7)
InChIKeyYGGLKOGSUBVFSW-UHFFFAOYSA-N
XLogP1.62
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742661) is [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCOCC1c2c(cnn2C)CCN1C(=O)c1ccncn1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YGGLKOGSUBVFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2.C2HF3O2/c1-3-22-9-13-14-11(8-18-19(14)2)5-7-20(13)15(21)12-4-6-16-10-17-12;3-2(4,5)1(6)7/h4,6,8,10,13H,3,5,7,9H2,1-2H3;(H,6,7).
What are the key properties of [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 415.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).