N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol

C25H37BrFN5O2S — CID 145153286

About N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol (PubChem CID 145153286) has the molecular formula C25H37BrFN5O2S and a molecular weight of 570.57 g/mol. Its IUPAC name is N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol.

Molecular Properties

• Compound Name: N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
• PubChem CID: 145153286
• Molecular Formula: C25H37BrFN5O2S
• Molecular Weight: 570.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
• SMILES: CC.CC(C)(C)F.CO.O=C(Nc1cscc1Br)c1ccc2ccc(N3CC4CCC3CN4)nn12
• InChI: InChI=1S/C18H18BrN5OS.C4H9F.C2H6.CH4O/c19-14-9-26-10-15(14)21-18(25)16-5-3-12-4-6-17(22-24(12)16)23-8-11-1-2-13(23)7-20-11;1-4(2,3)5;2*1-2/h3-6,9-11,13,20H,1-2,7-8H2,(H,21,25);1-3H3;1-2H3;2H,1H3
• InChIKey: UASFYHIAMJKVBA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol?

The IUPAC name of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol (CID 145153286) is N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol.

What is the SMILES notation for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol?

The canonical SMILES for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol is CC.CC(C)(C)F.CO.O=C(Nc1cscc1Br)c1ccc2ccc(N3CC4CCC3CN4)nn12.

What is the InChIKey of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol?

The InChIKey is UASFYHIAMJKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS.C4H9F.C2H6.CH4O/c19-14-9-26-10-15(14)21-18(25)16-5-3-12-4-6-17(22-24(12)16)23-8-11-1-2-13(23)7-20-11;1-4(2,3)5;2*1-2/h3-6,9-11,13,20H,1-2,7-8H2,(H,21,25);1-3H3;1-2H3;2H,1H3.

What are the key properties of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol?

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol has a molecular weight of 570.57 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol is sourced from PubChem (CID 145153286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).