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

C22H22F6N4O5S — CID 155832460

IUPAC7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-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(COC2CN(Cc3cccs3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H20N4OS.2C2HF3O2/c1-2-7-19-15(4-1)14-23-17-11-21(13-18-5-3-9-24-18)10-16-6-8-20-22(16)12-17;2*3-2(4,5)1(6)7/h1-9,17H,10-14H2;2*(H,6,7)
InChIKeyBMUQFEXBHYVTOW-UHFFFAOYSA-N
MW568.50 g/mol
LogP4.21
Rot. Bonds5

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

7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832460) has the molecular formula C22H22F6N4O5S and a molecular weight of 568.50 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832460
Molecular FormulaC22H22F6N4O5S
Molecular Weight568.50 g/mol
Exact Mass568.12
IUPAC Name7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-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(COC2CN(Cc3cccs3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H20N4OS.2C2HF3O2/c1-2-7-19-15(4-1)14-23-17-11-21(13-18-5-3-9-24-18)10-16-6-8-20-22(16)12-17;2*3-2(4,5)1(6)7/h1-9,17H,10-14H2;2*(H,6,7)
InChIKeyBMUQFEXBHYVTOW-UHFFFAOYSA-N
XLogP4.21
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155832460) is 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-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(COC2CN(Cc3cccs3)Cc3ccnn3C2)nc1.
What is the InChIKey of 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BMUQFEXBHYVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.2C2HF3O2/c1-2-7-19-15(4-1)14-23-17-11-21(13-18-5-3-9-24-18)10-16-6-8-20-22(16)12-17;2*3-2(4,5)1(6)7/h1-9,17H,10-14H2;2*(H,6,7).
What are the key properties of 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethoxy)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).