1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid

C25H25N7O6S — CID 86662420

About 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid

1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid (PubChem CID 86662420) has the molecular formula C25H25N7O6S and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid.

Molecular Properties

• Compound Name: 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid
• PubChem CID: 86662420
• Molecular Formula: C25H25N7O6S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.16
• IUPAC Name: 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid
• SMILES: CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6cnncc56)cc34)cn2)CC1.O=CO.O=CO
• InChI: InChI=1S/C23H21N7O2S.2CH2O2/c1-13(31)29-4-2-15(3-5-29)30-11-14(7-28-30)17-8-25-23(24)22-16(17)6-20(32-22)19-12-33-21-10-27-26-9-18(19)21;2*2-1-3/h6-12,15H,2-5H2,1H3,(H2,24,25);2*1H,(H,2,3)
• InChIKey: TUUUTTKVAGHNQY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 190.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid?

The IUPAC name of 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid (CID 86662420) is 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid.

What is the SMILES notation for 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid?

The canonical SMILES for 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid is CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6cnncc56)cc34)cn2)CC1.O=CO.O=CO.

What is the InChIKey of 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid?

The InChIKey is TUUUTTKVAGHNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S.2CH2O2/c1-13(31)29-4-2-15(3-5-29)30-11-14(7-28-30)17-8-25-23(24)22-16(17)6-20(32-22)19-12-33-21-10-27-26-9-18(19)21;2*2-1-3/h6-12,15H,2-5H2,1H3,(H2,24,25);2*1H,(H,2,3).

What are the key properties of 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid?

1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid has a molecular weight of 551.59 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(7-amino-2-thieno[2,3-d]pyridazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid is sourced from PubChem (CID 86662420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).