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

C22H27F3N4O5 — CID 155824025

IUPAC2-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
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-6-1-2-7-18)23-11-17-8-10-22-24(17)13-19(12-23)26-14-16-5-3-4-9-21-16;3-2(4,5)1(6)7/h3-5,8-10,18-19H,1-2,6-7,11-15H2;(H,6,7)
InChIKeyQBEULRCTTAEJDP-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.80
Rot. Bonds6

About 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

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 (PubChem CID 155824025) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155824025
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name2-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
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-6-1-2-7-18)23-11-17-8-10-22-24(17)13-19(12-23)26-14-16-5-3-4-9-21-16;3-2(4,5)1(6)7/h3-5,8-10,18-19H,1-2,6-7,11-15H2;(H,6,7)
InChIKeyQBEULRCTTAEJDP-UHFFFAOYSA-N
XLogP2.80
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-fluoro-1-[(4S)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
CID 129541694
3-fluoro-1-[(4R)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
CID 129541698
3-Fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
CID 131694185
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
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-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155826910
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
2-[[2-[(2,5-Dimethylpyrazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830408
5-Cyclopentyl-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155831149
5-(Oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155831310
Cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155831343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COC1CCCC1)N1Cc2ccnn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QBEULRCTTAEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-6-1-2-7-18)23-11-17-8-10-22-24(17)13-19(12-23)26-14-16-5-3-4-9-21-16;3-2(4,5)1(6)7/h3-5,8-10,18-19H,1-2,6-7,11-15H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155824025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).