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)

C23H28F6N4O6 — CID 155823464

IUPAC5-(oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(CC3CCOC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-6-20-18(3-1)15-25-14-17-10-22(9-16-5-8-24-13-16)12-19-4-7-21-23(19)11-17;2*3-2(4,5)1(6)7/h1-4,6-7,16-17H,5,8-15H2;2*(H,6,7)
InChIKeyVSTFSKUOYINMMT-UHFFFAOYSA-N
MW570.49 g/mol
LogP3.23
Rot. Bonds6

About 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)

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) (PubChem CID 155823464) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name5-(oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823464
Molecular FormulaC23H28F6N4O6
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name5-(oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(CC3CCOC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-6-20-18(3-1)15-25-14-17-10-22(9-16-5-8-24-13-16)12-19-4-7-21-23(19)11-17;2*3-2(4,5)1(6)7/h1-4,6-7,16-17H,5,8-15H2;2*(H,6,7)
InChIKeyVSTFSKUOYINMMT-UHFFFAOYSA-N
XLogP3.23
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) 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
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
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
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
1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746567
N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746569
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746804
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
(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381902
(7R)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381903
5-[(4-Fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131649805

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCC2CN(CC3CCOC3)Cc3ccnn3C2)nc1.
What is the InChIKey of 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)?
The InChIKey is VSTFSKUOYINMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-2-6-20-18(3-1)15-25-14-17-10-22(9-16-5-8-24-13-16)12-19-4-7-21-23(19)11-17;2*3-2(4,5)1(6)7/h1-4,6-7,16-17H,5,8-15H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 570.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155823464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).