N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C45H59F2N12O4+ — CID 123394683

About N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123394683) has the molecular formula C45H59F2N12O4+ and a molecular weight of 870.04 g/mol. Its IUPAC name is N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 123394683
• Molecular Formula: C45H59F2N12O4+
• Molecular Weight: 870.04 g/mol
• Exact Mass: 869.47
• IUPAC Name: N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3F)c[n+](CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncc5F)cnn4)CCO3)n2)CCO1
• InChI: InChI=1S/C45H58F2N12O4/c1-44(2)17-28(7-11-62-44)19-51-41-14-33(35-16-39(53-25-37(35)47)56-43(61)31-6-10-49-22-31)26-59(58-41)27-45(3)18-29(8-12-63-45)20-50-40-13-32(23-54-57-40)34-15-38(52-24-36(34)46)55-42(60)30-5-4-9-48-21-30/h13-16,23-26,28-31,48-49H,4-12,17-22,27H2,1-3H3,(H3-,50,51,52,53,55,56,57,58,60,61)/p+1
• InChIKey: FTGAOZGADQZVGG-UHFFFAOYSA-O
• XLogP: 4.96
• TPSA: 193.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.04
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123394683) is N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3F)c[n+](CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncc5F)cnn4)CCO3)n2)CCO1.

What is the InChIKey of N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The InChIKey is FTGAOZGADQZVGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H58F2N12O4/c1-44(2)17-28(7-11-62-44)19-51-41-14-33(35-16-39(53-25-37(35)47)56-43(61)31-6-10-49-22-31)26-59(58-41)27-45(3)18-29(8-12-63-45)20-50-40-13-32(23-54-57-40)34-15-38(52-24-36(34)46)55-42(60)30-5-4-9-48-21-30/h13-16,23-26,28-31,48-49H,4-12,17-22,27H2,1-3H3,(H3-,50,51,52,53,55,56,57,58,60,61)/p+1.

What are the key properties of N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 870.04 g/mol, XLogP of 4.96, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123394683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).