8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N6O5 — CID 155829686

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2Cc3nccn3CC(COCc3cccnc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.2C2HF3O2/c1-23-9-17(8-22-23)10-24-11-18(12-25-6-5-21-19(25)13-24)15-26-14-16-3-2-4-20-7-16;2*3-2(4,5)1(6)7/h2-9,18H,10-15H2,1H3;2*(H,6,7)
InChIKeyNDKBYJKMVHGDBU-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.13
Rot. Bonds6

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

8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829686) has the molecular formula C23H26F6N6O5 and a molecular weight of 580.49 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829686
Molecular FormulaC23H26F6N6O5
Molecular Weight580.49 g/mol
Exact Mass580.19
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2Cc3nccn3CC(COCc3cccnc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.2C2HF3O2/c1-23-9-17(8-22-23)10-24-11-18(12-25-6-5-21-19(25)13-24)15-26-14-16-3-2-4-20-7-16;2*3-2(4,5)1(6)7/h2-9,18H,10-15H2,1H3;2*(H,6,7)
InChIKeyNDKBYJKMVHGDBU-UHFFFAOYSA-N
XLogP3.13
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155829686) is 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2Cc3nccn3CC(COCc3cccnc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NDKBYJKMVHGDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.2C2HF3O2/c1-23-9-17(8-22-23)10-24-11-18(12-25-6-5-21-19(25)13-24)15-26-14-16-3-2-4-20-7-16;2*3-2(4,5)1(6)7/h2-9,18H,10-15H2,1H3;2*(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).