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

C18H21F3N6O2S — CID 155842316

IUPAC2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncc(Cn4cccn4)n3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-13-19-14(12-23-13)10-20-6-3-16-17-9-15(22(16)8-7-20)11-21-5-2-4-18-21;3-2(4,5)1(6)7/h2,4-5,9,12H,3,6-8,10-11H2,1H3;(H,6,7)
InChIKeyWQUPLSVYRAZOGC-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.58
Rot. Bonds4

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

2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155842316) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155842316
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncc(Cn4cccn4)n3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-13-19-14(12-23-13)10-20-6-3-16-17-9-15(22(16)8-7-20)11-21-5-2-4-18-21;3-2(4,5)1(6)7/h2,4-5,9,12H,3,6-8,10-11H2,1H3;(H,6,7)
InChIKeyWQUPLSVYRAZOGC-UHFFFAOYSA-N
XLogP2.58
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155842316) is 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCc3ncc(Cn4cccn4)n3CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WQUPLSVYRAZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S.C2HF3O2/c1-13-19-14(12-23-13)10-20-6-3-16-17-9-15(22(16)8-7-20)11-21-5-2-4-18-21;3-2(4,5)1(6)7/h2,4-5,9,12H,3,6-8,10-11H2,1H3;(H,6,7).
What are the key properties of 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 442.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).