3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron

C36H38F4FeN7O5- — CID 162616851

IUPAC3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron
SMILESCc1c(C#N)ncnc1-c1cc([C-](F)F)ccc1NC(=O)C1=C(O)C(C(C)(C)C)N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C1=O.[Fe]
InChIInChI=1S/C36H38F4N7O5.Fe/c1-20-25(17-41)42-19-43-30(20)23-16-21(33(39)40)6-8-24(23)44-34(49)27-31(48)32(36(2,3)4)45(5)47(35(27)50)18-22-7-9-26(29(38)28(22)37)52-15-12-46-10-13-51-14-11-46;/h6-9,16,19,32,48H,10-15,18H2,1-5H3,(H,44,49);/q-1;
InChIKeyFIIMEZZCOPWRLT-UHFFFAOYSA-N
MW780.58 g/mol
LogP5.14
Rot. Bonds10

About 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron

3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron (PubChem CID 162616851) has the molecular formula C36H38F4FeN7O5- and a molecular weight of 780.58 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron
PubChem CID162616851
Molecular FormulaC36H38F4FeN7O5-
Molecular Weight780.58 g/mol
Exact Mass780.22
IUPAC Name3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron
SMILESCc1c(C#N)ncnc1-c1cc([C-](F)F)ccc1NC(=O)C1=C(O)C(C(C)(C)C)N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C1=O.[Fe]
InChIInChI=1S/C36H38F4N7O5.Fe/c1-20-25(17-41)42-19-43-30(20)23-16-21(33(39)40)6-8-24(23)44-34(49)27-31(48)32(36(2,3)4)45(5)47(35(27)50)18-22-7-9-26(29(38)28(22)37)52-15-12-46-10-13-51-14-11-46;/h6-9,16,19,32,48H,10-15,18H2,1-5H3,(H,44,49);/q-1;
InChIKeyFIIMEZZCOPWRLT-UHFFFAOYSA-N
XLogP5.14
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron?
The IUPAC name of 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron (CID 162616851) is 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron.
What is the SMILES notation for 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron?
The canonical SMILES for 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron is Cc1c(C#N)ncnc1-c1cc([C-](F)F)ccc1NC(=O)C1=C(O)C(C(C)(C)C)N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C1=O.[Fe].
What is the InChIKey of 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron?
The InChIKey is FIIMEZZCOPWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N7O5.Fe/c1-20-25(17-41)42-19-43-30(20)23-16-21(33(39)40)6-8-24(23)44-34(49)27-31(48)32(36(2,3)4)45(5)47(35(27)50)18-22-7-9-26(29(38)28(22)37)52-15-12-46-10-13-51-14-11-46;/h6-9,16,19,32,48H,10-15,18H2,1-5H3,(H,44,49);/q-1;.
What are the key properties of 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron?
3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron has a molecular weight of 780.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(difluoromethyl)phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide;iron is sourced from PubChem (CID 162616851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).