1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C30H24F7IN4O3 — CID 162543725

About 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162543725) has the molecular formula C30H24F7IN4O3 and a molecular weight of 748.44 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162543725
• Molecular Formula: C30H24F7IN4O3
• Molecular Weight: 748.44 g/mol
• Exact Mass: 748.08
• IUPAC Name: 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C=Ic1ccc(F)cc1CN1C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)nc2)=C(O)C2(C)CCCN12
• InChI: InChI=1S/C30H24F7IN4O3/c1-28-10-3-11-42(28)41(15-17-12-19(31)6-7-21(17)38-2)27(45)24(25(28)43)26(44)40-22-8-5-18(29(32,33)34)13-20(22)16-4-9-23(39-14-16)30(35,36)37/h4-9,12-14,43H,2-3,10-11,15H2,1H3,(H,40,44)
• InChIKey: WGSHBNJWFNBOJA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.44
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 162543725) is 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C=Ic1ccc(F)cc1CN1C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)nc2)=C(O)C2(C)CCCN12.

What is the InChIKey of 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is WGSHBNJWFNBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7IN4O3/c1-28-10-3-11-42(28)41(15-17-12-19(31)6-7-21(17)38-2)27(45)24(25(28)43)26(44)40-22-8-5-18(29(32,33)34)13-20(22)16-4-9-23(39-14-16)30(35,36)37/h4-9,12-14,43H,2-3,10-11,15H2,1H3,(H,40,44).

What are the key properties of 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 748.44 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-(methylidene-λ3-iodanyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162543725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).