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

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

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988337) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-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-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID	168988337
Molecular Formula	C28H30F2N6O2
Molecular Weight	520.58 g/mol
Exact Mass	520.24
IUPAC Name	N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILES	[H]/N=C(\C)c1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1
InChI	InChI=1S/C28H30F2N6O2/c1-16(2)32-20-7-8-21(26(24(20)17(3)31)35-14-13-28(15-35)11-12-28)33-27(38)22-9-10-23(37)36(34-22)25-18(29)5-4-6-19(25)30/h4-10,16,31-32H,11-15H2,1-3H3,(H,33,38)/b31-17+
InChIKey	ZIJVMDCGIRPHCS-KBVAKVRCSA-N
XLogP	4.96
TPSA	103.11 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-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-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988337) is N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-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-ethanimidoyl-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-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is [H]/N=C(\C)c1c(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-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is ZIJVMDCGIRPHCS-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-16(2)32-20-7-8-21(26(24(20)17(3)31)35-14-13-28(15-35)11-12-28)33-27(38)22-9-10-23(37)36(34-22)25-18(29)5-4-6-19(25)30/h4-10,16,31-32H,11-15H2,1-3H3,(H,33,38)/b31-17+.

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

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.96, 7 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-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).