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)

C24H30F9N5O7 — CID 155823530

IUPACN,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)
SMILESCN(C)CCOCC1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.3C2HF3O2/c1-21(2)8-9-24-15-17-12-22(11-16-4-3-6-19-10-16)14-18-5-7-20-23(18)13-17;3*3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;3*(H,6,7)
InChIKeyWYUGQHLZVDQQCV-UHFFFAOYSA-N
MW671.51 g/mol
LogP3.39
Rot. Bonds7

About 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)

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) (PubChem CID 155823530) has the molecular formula C24H30F9N5O7 and a molecular weight of 671.51 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN,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)
PubChem CID155823530
Molecular FormulaC24H30F9N5O7
Molecular Weight671.51 g/mol
Exact Mass671.20
IUPAC NameN,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)
SMILESCN(C)CCOCC1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.3C2HF3O2/c1-21(2)8-9-24-15-17-12-22(11-16-4-3-6-19-10-16)14-18-5-7-20-23(18)13-17;3*3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;3*(H,6,7)
InChIKeyWYUGQHLZVDQQCV-UHFFFAOYSA-N
XLogP3.39
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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) 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-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118747203
4-((1S,3S)-3-(1-isopropyl-3-(5-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-5-yl)cyclo-pentyl)-1,4-oxazepane
CID 176356163
4-((1R,3S)-3-(1-isopropyl-3-(5-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-5-yl)cyclo-pentyl)-1,4-oxazepane
CID 176356167
4-((1S,3R)-3-(1-isopropyl-3-(5-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-5-yl)cyclo-pentyl)-1,4-oxazepane
CID 176356237
4-((1R,3R)-3-(1-isopropyl-3-(5-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-5-yl)cyclo-pentyl)-1,4-oxazepane
CID 176356265
3-(5-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
CID 56884719
1-(5-ethyl-2-pyridinyl)-N-methyl-N-[[5-[[(3R)-oxolan-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanamine
CID 98771501
5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744354
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-(cyclopropylmethoxymethyl)-1-ethyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745707
8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745872

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN(C)CCOCC1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is WYUGQHLZVDQQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.3C2HF3O2/c1-21(2)8-9-24-15-17-12-22(11-16-4-3-6-19-10-16)14-18-5-7-20-23(18)13-17;3*3-2(4,5)1(6)7/h3-7,10,17H,8-9,11-15H2,1-2H3;3*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 671.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155823530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).