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

C50H51F3N12O6 — CID 130425658

IUPAC6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cnnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C50H51F3N12O6/c1-6-69-47-42(26-40(59-62-47)38-24-35(10-8-31(38)3)58-46(67)33-22-43(61-56-27-33)49(4,5)29-54)65-16-20-70-36(28-65)12-17-71-48-41(64-14-18-68-19-15-64)25-39(60-63-48)37-23-34(9-7-30(37)2)57-45(66)32-11-13-55-44(21-32)50(51,52)53/h7-11,13,21-27,36H,6,12,14-20,28H2,1-5H3,(H,57,66)(H,58,67)
InChIKeyPJKAYSUVJXKFPL-UHFFFAOYSA-N
MW973.03 g/mol
LogP7.64
Rot. Bonds15

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

6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide (PubChem CID 130425658) has the molecular formula C50H51F3N12O6 and a molecular weight of 973.03 g/mol. Its IUPAC name is 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide
PubChem CID130425658
Molecular FormulaC50H51F3N12O6
Molecular Weight973.03 g/mol
Exact Mass972.40
IUPAC Name6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cnnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1
InChIInChI=1S/C50H51F3N12O6/c1-6-69-47-42(26-40(59-62-47)38-24-35(10-8-31(38)3)58-46(67)33-22-43(61-56-27-33)49(4,5)29-54)65-16-20-70-36(28-65)12-17-71-48-41(64-14-18-68-19-15-64)25-39(60-63-48)37-23-34(9-7-30(37)2)57-45(66)32-11-13-55-44(21-32)50(51,52)53/h7-11,13,21-27,36H,6,12,14-20,28H2,1-5H3,(H,57,66)(H,58,67)
InChIKeyPJKAYSUVJXKFPL-UHFFFAOYSA-N
XLogP7.64
TPSA215.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.03
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide (CID 130425658) is 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cnnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)C1.
What is the InChIKey of 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide?
The InChIKey is PJKAYSUVJXKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F3N12O6/c1-6-69-47-42(26-40(59-62-47)38-24-35(10-8-31(38)3)58-46(67)33-22-43(61-56-27-33)49(4,5)29-54)65-16-20-70-36(28-65)12-17-71-48-41(64-14-18-68-19-15-64)25-39(60-63-48)37-23-34(9-7-30(37)2)57-45(66)32-11-13-55-44(21-32)50(51,52)53/h7-11,13,21-27,36H,6,12,14-20,28H2,1-5H3,(H,57,66)(H,58,67).
What are the key properties of 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide?
6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide has a molecular weight of 973.03 g/mol, XLogP of 7.64, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[2-[2-[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-4-morpholin-4-ylpyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 130425658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).