1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron

C30H24F7FeN4O4- — CID 162616836

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron
SMILESCC12CCCN1N(Cc1cccc(OC(F)F)c1)C(=O)C(C(=O)Nc1ccc([C-](F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.[Fe]
InChIInChI=1S/C30H24F7N4O4.Fe/c1-29-10-3-11-41(29)40(15-16-4-2-5-19(12-16)45-28(33)34)27(44)23(24(29)42)26(43)39-21-8-6-17(25(31)32)13-20(21)18-7-9-22(38-14-18)30(35,36)37;/h2,4-9,12-14,28,42H,3,10-11,15H2,1H3,(H,39,43);/q-1;
InChIKeyJAHZHBVFWREQMB-UHFFFAOYSA-N
MW693.38 g/mol
LogP6.71
Rot. Bonds8

About 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron (PubChem CID 162616836) has the molecular formula C30H24F7FeN4O4- and a molecular weight of 693.38 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron
PubChem CID162616836
Molecular FormulaC30H24F7FeN4O4-
Molecular Weight693.38 g/mol
Exact Mass693.10
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron
SMILESCC12CCCN1N(Cc1cccc(OC(F)F)c1)C(=O)C(C(=O)Nc1ccc([C-](F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.[Fe]
InChIInChI=1S/C30H24F7N4O4.Fe/c1-29-10-3-11-41(29)40(15-16-4-2-5-19(12-16)45-28(33)34)27(44)23(24(29)42)26(43)39-21-8-6-17(25(31)32)13-20(21)18-7-9-22(38-14-18)30(35,36)37;/h2,4-9,12-14,28,42H,3,10-11,15H2,1H3,(H,39,43);/q-1;
InChIKeyJAHZHBVFWREQMB-UHFFFAOYSA-N
XLogP6.71
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.38
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron (CID 162616836) is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron is CC12CCCN1N(Cc1cccc(OC(F)F)c1)C(=O)C(C(=O)Nc1ccc([C-](F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.[Fe].
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron?
The InChIKey is JAHZHBVFWREQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7N4O4.Fe/c1-29-10-3-11-41(29)40(15-16-4-2-5-19(12-16)45-28(33)34)27(44)23(24(29)42)26(43)39-21-8-6-17(25(31)32)13-20(21)18-7-9-22(38-14-18)30(35,36)37;/h2,4-9,12-14,28,42H,3,10-11,15H2,1H3,(H,39,43);/q-1;.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron?
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron has a molecular weight of 693.38 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[4-(difluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide;iron is sourced from PubChem (CID 162616836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).