N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide

C33H37FN4O3S — CID 176700496

About N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide

N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 176700496) has the molecular formula C33H37FN4O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide
• PubChem CID: 176700496
• Molecular Formula: C33H37FN4O3S
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.26
• IUPAC Name: N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide
• SMILES: CC1(C(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)CCCCC1
• InChI: InChI=1S/C33H37FN4O3S/c1-33(11-3-2-4-12-33)32(39)36-14-15-40-16-17-41-28-20-25(34)7-8-26(28)30-31-27(10-18-42-31)29(37-38-30)23-5-6-24-21-35-13-9-22(24)19-23/h5-8,10,18-20,35H,2-4,9,11-17,21H2,1H3,(H,36,39)
• InChIKey: UYVFBAVYCDXNIH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide?

The IUPAC name of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide (CID 176700496) is N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide?

The canonical SMILES for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)CCCCC1.

What is the InChIKey of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide?

The InChIKey is UYVFBAVYCDXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3S/c1-33(11-3-2-4-12-33)32(39)36-14-15-40-16-17-41-28-20-25(34)7-8-26(28)30-31-27(10-18-42-31)29(37-38-30)23-5-6-24-21-35-13-9-22(24)19-23/h5-8,10,18-20,35H,2-4,9,11-17,21H2,1H3,(H,36,39).

What are the key properties of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide?

N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 176700496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).