5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O5 — CID 154891674

About 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)

5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891674) has the molecular formula C19H27F6N5O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154891674
• Molecular Formula: C19H27F6N5O5
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.19
• IUPAC Name: 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCCN(c2cnn(CC3CCNC3)c(=O)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N5O.2C2HF3O2/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13;2*3-2(4,5)1(6)7/h9,11,13,16H,2-8,10,12H2,1H3;2*(H,6,7)
• InChIKey: AHQUEAMUQFRSJP-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 128.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 154891674) is 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) is CN1CCCN(c2cnn(CC3CCNC3)c(=O)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AHQUEAMUQFRSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.2C2HF3O2/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13;2*3-2(4,5)1(6)7/h9,11,13,16H,2-8,10,12H2,1H3;2*(H,6,7).

What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?

5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).