6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide

C32H26F2N6O3 — CID 175985485

About 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide

6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide (PubChem CID 175985485) has the molecular formula C32H26F2N6O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
• PubChem CID: 175985485
• Molecular Formula: C32H26F2N6O3
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.20
• IUPAC Name: 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
• SMILES: C=C(F)C(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c(C(N)=O)c4ccc(C)nn34)c(C)cc21
• InChI: InChI=1S/C32H26F2N6O3/c1-16-13-25-20(10-12-39(25)31(42)19(4)33)14-22(16)29-27(28(30(35)41)24-7-5-18(3)38-40(24)29)21-6-8-26(23(34)15-21)43-32-36-11-9-17(2)37-32/h5-9,11,13-15H,4,10,12H2,1-3H3,(H2,35,41)
• InChIKey: RGEKGXPDEWVHGF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The IUPAC name of 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide (CID 175985485) is 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide.

What is the SMILES notation for 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The canonical SMILES for 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide is C=C(F)C(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c(C(N)=O)c4ccc(C)nn34)c(C)cc21.

What is the InChIKey of 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The InChIKey is RGEKGXPDEWVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3/c1-16-13-25-20(10-12-39(25)31(42)19(4)33)14-22(16)29-27(28(30(35)41)24-7-5-18(3)38-40(24)29)21-6-8-26(23(34)15-21)43-32-36-11-9-17(2)37-32/h5-9,11,13-15H,4,10,12H2,1-3H3,(H2,35,41).

What are the key properties of 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide has a molecular weight of 580.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-[1-(2-fluoroprop-2-enoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-methylpyrrolo[1,2-b]pyridazine-5-carboxamide is sourced from PubChem (CID 175985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).