N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C49H52F3N11O7 — CID 130425574

About N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 130425574) has the molecular formula C49H52F3N11O7 and a molecular weight of 964.02 g/mol. Its IUPAC name is N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 130425574
• Molecular Formula: C49H52F3N11O7
• Molecular Weight: 964.02 g/mol
• Exact Mass: 963.40
• IUPAC Name: N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: CCOc1nnc(-c2cc(NC(=O)c3cnnc(C(F)(F)F)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)O)c4)ccc3C)cc2N2CCOCC2)C1
• InChI: InChI=1S/C49H52F3N11O7/c1-6-68-46-41(26-39(57-60-46)37-24-34(10-8-30(37)3)56-45(65)32-22-43(49(50,51)52)59-54-27-32)63-16-20-69-35(28-63)12-17-70-47-40(62-14-18-67-19-15-62)25-38(58-61-47)36-23-33(9-7-29(36)2)55-44(64)31-11-13-53-42(21-31)48(4,5)66/h7-11,13,21-27,35,66H,6,12,14-20,28H2,1-5H3,(H,55,64)(H,56,65)
• InChIKey: NMRDTPOSAMDRLZ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 212.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.02
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 130425574) is N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cnnc(C(F)(F)F)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)O)c4)ccc3C)cc2N2CCOCC2)C1.

What is the InChIKey of N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is NMRDTPOSAMDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F3N11O7/c1-6-68-46-41(26-39(57-60-46)37-24-34(10-8-30(37)3)56-45(65)32-22-43(49(50,51)52)59-54-27-32)63-16-20-69-35(28-63)12-17-70-47-40(62-14-18-67-19-15-62)25-38(58-61-47)36-23-33(9-7-29(36)2)55-44(64)31-11-13-53-42(21-31)48(4,5)66/h7-11,13,21-27,35,66H,6,12,14-20,28H2,1-5H3,(H,55,64)(H,56,65).

What are the key properties of N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?

N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 964.02 g/mol, XLogP of 7.06, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-ethoxy-5-[2-[2-[6-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 130425574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).