5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O6 — CID 155831310

IUPAC5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-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.c1cncc(COC2CN(CC3CCOCC3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19;2*3-2(4,5)1(6)7/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2;2*(H,6,7)
InChIKeyKVCXHMOXMBGDCU-UHFFFAOYSA-N
MW570.49 g/mol
LogP3.37
Rot. Bonds5

About 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831310) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831310
Molecular FormulaC23H28F6N4O6
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-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.c1cncc(COC2CN(CC3CCOCC3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19;2*3-2(4,5)1(6)7/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2;2*(H,6,7)
InChIKeyKVCXHMOXMBGDCU-UHFFFAOYSA-N
XLogP3.37
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-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

3-[({1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70711912
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155831310) is 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-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.c1cncc(COC2CN(CC3CCOCC3)Cc3ccnn3C2)c1.
What is the InChIKey of 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVCXHMOXMBGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19;2*3-2(4,5)1(6)7/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2;2*(H,6,7).
What are the key properties of 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-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 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).