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

C27H32F3N7O2 — CID 168988145

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

N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988145) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988145
• Molecular Formula: C27H32F3N7O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CNCc1c(NC(C)C)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(N)CC1
• InChI: InChI=1S/C27H32F3N7O2/c1-15(2)33-24-17(14-32-3)25(36-11-9-16(31)10-12-36)22(13-20(24)30)34-27(39)21-7-8-23(38)37(35-21)26-18(28)5-4-6-19(26)29/h4-8,13,15-16,32-33H,9-12,14,31H2,1-3H3,(H,34,39)
• InChIKey: FSVNMWCMJVQNKP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 117.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988145) is N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CNCc1c(NC(C)C)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(N)CC1.

What is the InChIKey of N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is FSVNMWCMJVQNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-15(2)33-24-17(14-32-3)25(36-11-9-16(31)10-12-36)22(13-20(24)30)34-27(39)21-7-8-23(38)37(35-21)26-18(28)5-4-6-19(26)29/h4-8,13,15-16,32-33H,9-12,14,31H2,1-3H3,(H,34,39).

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

N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).