2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 155840033

IUPAC2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-2-25-13-16(24)22-10-14(11-23-15(12-22)5-9-21-23)4-8-20-17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,5-7,9,14H,2,4,8,10-13H2,1H3,(H,18,19,20);(H,6,7)
InChIKeySOTBUPSJVYMDJR-UHFFFAOYSA-N
MW458.44 g/mol
LogP1.80
Rot. Bonds7

About 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840033) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155840033
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-2-25-13-16(24)22-10-14(11-23-15(12-22)5-9-21-23)4-8-20-17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,5-7,9,14H,2,4,8,10-13H2,1H3,(H,18,19,20);(H,6,7)
InChIKeySOTBUPSJVYMDJR-UHFFFAOYSA-N
XLogP1.80
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155840033) is 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SOTBUPSJVYMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-2-25-13-16(24)22-10-14(11-23-15(12-22)5-9-21-23)4-8-20-17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,5-7,9,14H,2,4,8,10-13H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).