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)

C26H26F9N5O7 — CID 118747044

IUPAC7-(pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccnc3)Cc3ccnn3C2)c1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-3-17(9-21-6-1)11-24-12-19(13-25-20(14-24)5-8-23-25)16-26-15-18-4-2-7-22-10-18;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7)
InChIKeyGCONFLYKOLONNH-UHFFFAOYSA-N
MW691.50 g/mol
LogP4.42
Rot. Bonds6

About 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)

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) (PubChem CID 118747044) has the molecular formula C26H26F9N5O7 and a molecular weight of 691.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name7-(pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747044
Molecular FormulaC26H26F9N5O7
Molecular Weight691.50 g/mol
Exact Mass691.17
IUPAC Name7-(pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccnc3)Cc3ccnn3C2)c1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-3-17(9-21-6-1)11-24-12-19(13-25-20(14-24)5-8-23-25)16-26-15-18-4-2-7-22-10-18;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7)
InChIKeyGCONFLYKOLONNH-UHFFFAOYSA-N
XLogP4.42
TPSA167.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) 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
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739234
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739239
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118747045
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
CID 118744324
5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746092
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746093
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746224
5-(2-methylpropoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746389
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746656
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746695

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccnc3)Cc3ccnn3C2)c1.
What is the InChIKey of 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)?
The InChIKey is GCONFLYKOLONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.3C2HF3O2/c1-3-17(9-21-6-1)11-24-12-19(13-25-20(14-24)5-8-23-25)16-26-15-18-4-2-7-22-10-18;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 691.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118747044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).