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

C28H32F2N6O2 — CID 168988316

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

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988316) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-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-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988316
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CNCc1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1
• InChI: InChI=1S/C28H32F2N6O2/c1-17(2)32-21-7-8-22(25(18(21)15-31-3)35-14-13-28(16-35)11-12-28)33-27(38)23-9-10-24(37)36(34-23)26-19(29)5-4-6-20(26)30/h4-10,17,31-32H,11-16H2,1-3H3,(H,33,38)
• InChIKey: VPHVJJMCMKZFMT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-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-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988316) is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-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-(propan-2-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-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CNCc1c(NC(C)C)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-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is VPHVJJMCMKZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-17(2)32-21-7-8-22(25(18(21)15-31-3)35-14-13-28(16-35)11-12-28)33-27(38)23-9-10-24(37)36(34-23)26-19(29)5-4-6-20(26)30/h4-10,17,31-32H,11-16H2,1-3H3,(H,33,38).

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

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).