1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C36H29F8N5O4 — CID 162616834

About 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162616834) has the molecular formula C36H29F8N5O4 and a molecular weight of 747.64 g/mol. Its IUPAC name is 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162616834
• Molecular Formula: C36H29F8N5O4
• Molecular Weight: 747.64 g/mol
• Exact Mass: 747.21
• IUPAC Name: 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC12CCCN1N(Cc1c(F)cc(C#CCN3CCOCC3)cc1F)C(=O)C(C(=O)Nc1c#cc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
• InChI: InChI=1S/C36H29F8N5O4/c1-34-9-3-11-49(34)48(20-25-26(37)16-21(17-27(25)38)4-2-10-47-12-14-53-15-13-47)33(52)30(31(34)50)32(51)46-28-7-6-23(35(39,40)41)18-24(28)22-5-8-29(45-19-22)36(42,43)44/h5,8,16-19,50H,3,9-15,20H2,1H3,(H,46,51)
• InChIKey: GSPJRDYIXHMLPY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 162616834) is 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CC12CCCN1N(Cc1c(F)cc(C#CCN3CCOCC3)cc1F)C(=O)C(C(=O)Nc1c#cc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.

What is the InChIKey of 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GSPJRDYIXHMLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F8N5O4/c1-34-9-3-11-49(34)48(20-25-26(37)16-21(17-27(25)38)4-2-10-47-12-14-53-15-13-47)33(52)30(31(34)50)32(51)46-28-7-6-23(35(39,40)41)18-24(28)22-5-8-29(45-19-22)36(42,43)44/h5,8,16-19,50H,3,9-15,20H2,1H3,(H,46,51).

What are the key properties of 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 747.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,6-difluoro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-dien-5-yn-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162616834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).