2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 155849566

IUPAC2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3ncc(CNC(=O)CC4CC4)n3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(9-21-22)13-23-5-4-17-19-10-16(24(17)7-6-23)11-20-18(25)8-14-2-3-14;3-2(4,5)1(6)7/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,25);(H,6,7)
InChIKeyHXPFJDKBFNGPGU-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.72
Rot. Bonds6

About 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155849566) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155849566
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3ncc(CNC(=O)CC4CC4)n3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(9-21-22)13-23-5-4-17-19-10-16(24(17)7-6-23)11-20-18(25)8-14-2-3-14;3-2(4,5)1(6)7/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,25);(H,6,7)
InChIKeyHXPFJDKBFNGPGU-UHFFFAOYSA-N
XLogP1.72
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]acetamide
CID 97382094
N-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744119
2-cyclopropyl-1-[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744888
2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 118744970
2-Cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745062
N-[[8-methyl-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746366
[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
CID 129556470
[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 129556471
[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 129556472
[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 129556473
[3-[1-(Difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(2-methylcyclopropyl)methanone
CID 131679096
7-[(1-Methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823452

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 155849566) is 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCc3ncc(CNC(=O)CC4CC4)n3CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXPFJDKBFNGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(9-21-22)13-23-5-4-17-19-10-16(24(17)7-6-23)11-20-18(25)8-14-2-3-14;3-2(4,5)1(6)7/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,25);(H,6,7).
What are the key properties of 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).