[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H27F3N6O5 — CID 155869300

IUPAC[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CN(C(=O)C3CCOC3)Cc3ncnn3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O3.C2HF3O2/c1-20-3-5-21(6-4-20)17(25)14-8-22(16(24)13-2-7-26-11-13)10-15-18-12-19-23(15)9-14;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3;(H,6,7)
InChIKeyNYQMVOLLHYHIAI-UHFFFAOYSA-N
MW476.46 g/mol
LogP-0.32
Rot. Bonds2

About [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869300) has the molecular formula C19H27F3N6O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155869300
Molecular FormulaC19H27F3N6O5
Molecular Weight476.46 g/mol
Exact Mass476.20
IUPAC Name[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CN(C(=O)C3CCOC3)Cc3ncnn3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O3.C2HF3O2/c1-20-3-5-21(6-4-20)17(25)14-8-22(16(24)13-2-7-26-11-13)10-15-18-12-19-23(15)9-14;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3;(H,6,7)
InChIKeyNYQMVOLLHYHIAI-UHFFFAOYSA-N
XLogP-0.32
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122341099
[(3R)-oxolan-3-yl]-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136673672
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159784262
[4-(1-methylimidazol-2-yl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129470938
azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 121209532
8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
CID 131688936
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
1-ethyl-5-(oxolane-3-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid
CID 134078751
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxolan-3-yl)methanone
CID 133137430
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695621

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155869300) is [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)C2CN(C(=O)C3CCOC3)Cc3ncnn3C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NYQMVOLLHYHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3.C2HF3O2/c1-20-3-5-21(6-4-20)17(25)14-8-22(16(24)13-2-7-26-11-13)10-15-18-12-19-23(15)9-14;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3;(H,6,7).
What are the key properties of [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
[6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.46 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazine-1-carbonyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).