2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C19H23F3N4O5 — CID 155827179

IUPAC2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2ccnn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-23-13-17(22)20-8-14(9-21-16(10-20)5-7-19-21)11-24-12-15-4-2-3-6-18-15;3-2(4,5)1(6)7/h2-7,14H,8-13H2,1H3;(H,6,7)
InChIKeyGQPXDRXHTVTNRU-UHFFFAOYSA-N
MW444.41 g/mol
LogP1.73
Rot. Bonds6

About 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827179) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155827179
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2ccnn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-23-13-17(22)20-8-14(9-21-16(10-20)5-7-19-21)11-24-12-15-4-2-3-6-18-15;3-2(4,5)1(6)7/h2-7,14H,8-13H2,1H3;(H,6,7)
InChIKeyGQPXDRXHTVTNRU-UHFFFAOYSA-N
XLogP1.73
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-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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Related Compounds

2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743587
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
7-(Cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745244
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747044
5-(Oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823464
5-(Oxolan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823465
N,N-dimethyl-2-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155823530
2-Cyclopentyloxy-1-[7-(pyridin-2-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824025
2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824229
2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155824890
5-(cyclobutylmethyl)-7-[(6-methyl-2-pyridinyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155825687

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155827179) is 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-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-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1Cc2ccnn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GQPXDRXHTVTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C2HF3O2/c1-23-13-17(22)20-8-14(9-21-16(10-20)5-7-19-21)11-24-12-15-4-2-3-6-18-15;3-2(4,5)1(6)7/h2-7,14H,8-13H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).