N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C29H32F2N6O3 — CID 168988686

About N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988686) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988686
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CNCc1c(NC2CCOC2)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1
• InChI: InChI=1S/C29H32F2N6O3/c1-32-15-19-22(33-18-9-14-40-16-18)5-6-23(26(19)36-13-12-29(17-36)10-11-29)34-28(39)24-7-8-25(38)37(35-24)27-20(30)3-2-4-21(27)31/h2-8,18,32-33H,9-17H2,1H3,(H,34,39)
• InChIKey: QDKIPYURABGJOU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988686) is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CNCc1c(NC2CCOC2)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1.

What is the InChIKey of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is QDKIPYURABGJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-32-15-19-22(33-18-9-14-40-16-18)5-6-23(26(19)36-13-12-29(17-36)10-11-29)34-28(39)24-7-8-25(38)37(35-24)27-20(30)3-2-4-21(27)31/h2-8,18,32-33H,9-17H2,1H3,(H,34,39).

What are the key properties of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).