6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H22F6N6O4 — CID 118746463

IUPAC6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-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(CN2Cc3nccn3CC(Cn3cccn3)C2)c1
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-3-15(9-18-4-1)10-21-11-16(13-23-7-2-5-20-23)12-22-8-6-19-17(22)14-21;2*3-2(4,5)1(6)7/h1-9,16H,10-14H2;2*(H,6,7)
InChIKeyOMZYIOUKFCMXGZ-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.07
Rot. Bonds4

About 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746463) has the molecular formula C21H22F6N6O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746463
Molecular FormulaC21H22F6N6O4
Molecular Weight536.43 g/mol
Exact Mass536.16
IUPAC Name6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-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(CN2Cc3nccn3CC(Cn3cccn3)C2)c1
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-3-15(9-18-4-1)10-21-11-16(13-23-7-2-5-20-23)12-22-8-6-19-17(22)14-21;2*3-2(4,5)1(6)7/h1-9,16H,10-14H2;2*(H,6,7)
InChIKeyOMZYIOUKFCMXGZ-UHFFFAOYSA-N
XLogP3.07
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-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 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746463) is 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-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(CN2Cc3nccn3CC(Cn3cccn3)C2)c1.
What is the InChIKey of 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OMZYIOUKFCMXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.2C2HF3O2/c1-3-15(9-18-4-1)10-21-11-16(13-23-7-2-5-20-23)12-22-8-6-19-17(22)14-21;2*3-2(4,5)1(6)7/h1-9,16H,10-14H2;2*(H,6,7).
What are the key properties of 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).