3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C41H44F2N12O4 — CID 176796654

About 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 176796654) has the molecular formula C41H44F2N12O4 and a molecular weight of 806.88 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 176796654
• Molecular Formula: C41H44F2N12O4
• Molecular Weight: 806.88 g/mol
• Exact Mass: 806.36
• IUPAC Name: 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: CC(C)(O)c1nc2nn(C3CCC(N4CCN(C5CN(c6cc(F)c(N7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C41H44F2N12O4/c1-41(2,59)37-33(46-39(57)34-8-7-28-15-24(19-44)20-45-55(28)34)16-25-21-54(49-38(25)48-37)27-5-3-26(4-6-27)50-11-13-51(14-12-50)30-22-52(23-30)29-17-31(42)36(32(43)18-29)53-10-9-35(56)47-40(53)58/h7-8,15-18,20-21,26-27,30,59H,3-6,9-14,22-23H2,1-2H3,(H,46,57)(H,47,56,58)
• InChIKey: DQDVSDGIKIYSGS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 180.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.88
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 176796654) is 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1nc2nn(C3CCC(N4CCN(C5CN(c6cc(F)c(N7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

What is the InChIKey of 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is DQDVSDGIKIYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N12O4/c1-41(2,59)37-33(46-39(57)34-8-7-28-15-24(19-44)20-45-55(28)34)16-25-21-54(49-38(25)48-37)27-5-3-26(4-6-27)50-11-13-51(14-12-50)30-22-52(23-30)29-17-31(42)36(32(43)18-29)53-10-9-35(56)47-40(53)58/h7-8,15-18,20-21,26-27,30,59H,3-6,9-14,22-23H2,1-2H3,(H,46,57)(H,47,56,58).

What are the key properties of 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 806.88 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[4-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 176796654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).