[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N6O3 — CID 118743351

IUPAC[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C17H18N6O.C2HF3O2/c24-17(15-4-1-2-6-18-15)21-9-5-16-19-12-14(23(16)11-10-21)13-22-8-3-7-20-22;3-2(4,5)1(6)7/h1-4,6-8,12H,5,9-11,13H2;(H,6,7)
InChIKeyGXKXNMCIOCQDFM-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.85
Rot. Bonds3

About [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743351) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743351
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C17H18N6O.C2HF3O2/c24-17(15-4-1-2-6-18-15)21-9-5-16-19-12-14(23(16)11-10-21)13-22-8-3-7-20-22;3-2(4,5)1(6)7/h1-4,6-8,12H,5,9-11,13H2;(H,6,7)
InChIKeyGXKXNMCIOCQDFM-UHFFFAOYSA-N
XLogP1.85
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743351) is [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GXKXNMCIOCQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.C2HF3O2/c24-17(15-4-1-2-6-18-15)21-9-5-16-19-12-14(23(16)11-10-21)13-22-8-3-7-20-22;3-2(4,5)1(6)7/h1-4,6-8,12H,5,9-11,13H2;(H,6,7).
What are the key properties of [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).