N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C26H29F2N7O2 — CID 168988166

About N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988166) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988166
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(N)CC1
• InChI: InChI=1S/C26H29F2N7O2/c1-15(2)31-14-17-20(30)6-7-21(24(17)34-12-10-16(29)11-13-34)32-26(37)22-8-9-23(36)35(33-22)25-18(27)4-3-5-19(25)28/h3-9,14-16H,10-13,29-30H2,1-2H3,(H,32,37)/b31-14+
• InChIKey: ODUYXAJQPZGQON-XAZZYMPDSA-N
• XLogP: 3.10
• TPSA: 131.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988166) is N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(N)CC1.

What is the InChIKey of N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is ODUYXAJQPZGQON-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-15(2)31-14-17-20(30)6-7-21(24(17)34-12-10-16(29)11-13-34)32-26(37)22-8-9-23(36)35(33-22)25-18(27)4-3-5-19(25)28/h3-9,14-16H,10-13,29-30H2,1-2H3,(H,32,37)/b31-14+.

What are the key properties of N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).