2-cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C22H27F3N4O5 — CID 155833266

IUPAC2-cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-5-1-2-6-18)23-11-17-7-9-22-24(17)13-19(12-23)26-14-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,7-10,18-19H,1-2,5-6,11-15H2;(H,6,7)
InChIKeyAHTAWDRIGUAMRN-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.80
Rot. Bonds6

About 2-cyclopentyloxy-1-[7-(pyridin-3-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-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833266) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-cyclopentyloxy-1-[7-(pyridin-3-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-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155833266
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name2-cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-5-1-2-6-18)23-11-17-7-9-22-24(17)13-19(12-23)26-14-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,7-10,18-19H,1-2,5-6,11-15H2;(H,6,7)
InChIKeyAHTAWDRIGUAMRN-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-3-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

5-(2-Methoxyethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739227
N,N-dimethyl-2-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746390
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
(2R)-N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023449
1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567802
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-[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-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828296
7-(Cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828872

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-1-[7-(pyridin-3-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-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155833266) is 2-cyclopentyloxy-1-[7-(pyridin-3-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-3-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-3-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(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AHTAWDRIGUAMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C2HF3O2/c25-20(15-27-18-5-1-2-6-18)23-11-17-7-9-22-24(17)13-19(12-23)26-14-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,7-10,18-19H,1-2,5-6,11-15H2;(H,6,7).
What are the key properties of 2-cyclopentyloxy-1-[7-(pyridin-3-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-3-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-3-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 155833266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).