[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate

C32H40FN7O5 — CID 138703974

About [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate

[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate (PubChem CID 138703974) has the molecular formula C32H40FN7O5 and a molecular weight of 621.71 g/mol. Its IUPAC name is [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate.

Molecular Properties

• Compound Name: [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
• PubChem CID: 138703974
• Molecular Formula: C32H40FN7O5
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.31
• IUPAC Name: [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H40FN7O5/c1-19(41)44-32(5,6)28(33)18-36-29(42)24-17-35-26(27-12-11-23-13-20(15-34)16-37-40(23)27)14-25(24)38-21-7-9-22(10-8-21)39-30(43)45-31(2,3)4/h11-14,16-17,21-22,28H,7-10,18H2,1-6H3,(H,35,38)(H,36,42)(H,39,43)
• InChIKey: YXWOUEBLKPTDIM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?

The IUPAC name of [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate (CID 138703974) is [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate.

What is the SMILES notation for [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?

The canonical SMILES for [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate is CC(=O)OC(C)(C)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?

The InChIKey is YXWOUEBLKPTDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN7O5/c1-19(41)44-32(5,6)28(33)18-36-29(42)24-17-35-26(27-12-11-23-13-20(15-34)16-37-40(23)27)14-25(24)38-21-7-9-22(10-8-21)39-30(43)45-31(2,3)4/h11-14,16-17,21-22,28H,7-10,18H2,1-6H3,(H,35,38)(H,36,42)(H,39,43).

What are the key properties of [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?

[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate has a molecular weight of 621.71 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 138703974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).