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

C19H21F3N6O2 — CID 118744387

IUPAC6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)nc1
InChIInChI=1S/C17H20N6.C2HF3O2/c1-2-5-18-16(4-1)13-21-10-15(12-23-8-3-6-20-23)11-22-9-7-19-17(22)14-21;3-2(4,5)1(6)7/h1-9,15H,10-14H2;(H,6,7)
InChIKeyZRPJZTQZFLGJAT-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.44
Rot. Bonds4

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

6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744387) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744387
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)nc1
InChIInChI=1S/C17H20N6.C2HF3O2/c1-2-5-18-16(4-1)13-21-10-15(12-23-8-3-6-20-23)11-22-9-7-19-17(22)14-21;3-2(4,5)1(6)7/h1-9,15H,10-14H2;(H,6,7)
InChIKeyZRPJZTQZFLGJAT-UHFFFAOYSA-N
XLogP2.44
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744387) is 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)nc1.
What is the InChIKey of 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ZRPJZTQZFLGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.C2HF3O2/c1-2-5-18-16(4-1)13-21-10-15(12-23-8-3-6-20-23)11-22-9-7-19-17(22)14-21;3-2(4,5)1(6)7/h1-9,15H,10-14H2;(H,6,7).
What are the key properties of 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 422.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).