2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H27F6N7O5 — CID 155869838

About 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869838) has the molecular formula C21H27F6N7O5 and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869838
• Molecular Formula: C21H27F6N7O5
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccc(CC(=O)N2CCCn3c(CN4CCCC4)nnc3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N7O.2C2HF3O2/c1-21-10-5-14(20-21)11-17(25)23-8-4-9-24-15(18-19-16(24)13-23)12-22-6-2-3-7-22;2*3-2(4,5)1(6)7/h5,10H,2-4,6-9,11-13H2,1H3;2*(H,6,7)
• InChIKey: VOAXQAGYJFIMRP-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 146.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155869838) is 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is Cn1ccc(CC(=O)N2CCCn3c(CN4CCCC4)nnc3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VOAXQAGYJFIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.2C2HF3O2/c1-21-10-5-14(20-21)11-17(25)23-8-4-9-24-15(18-19-16(24)13-23)12-22-6-2-3-7-22;2*3-2(4,5)1(6)7/h5,10H,2-4,6-9,11-13H2,1H3;2*(H,6,7).

What are the key properties of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).