N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide

C25H19FN6O2 — CID 25116627

IUPACN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccc(C)[n+]([O-])c3)c2)ccc1F
InChIInChI=1S/C25H19FN6O2/c1-15-12-17(7-8-20(15)26)23-24(32-22(30-23)4-3-10-28-32)18-9-11-27-21(13-18)29-25(33)19-6-5-16(2)31(34)14-19/h3-14H,1-2H3,(H,27,29,33)
InChIKeyQLURYKVIFSRCNJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.10
Rot. Bonds4

About N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide

N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 25116627) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID25116627
Molecular FormulaC25H19FN6O2
Molecular Weight454.47 g/mol
Exact Mass454.16
IUPAC NameN-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccc(C)[n+]([O-])c3)c2)ccc1F
InChIInChI=1S/C25H19FN6O2/c1-15-12-17(7-8-20(15)26)23-24(32-22(30-23)4-3-10-28-32)18-9-11-27-21(13-18)29-25(33)19-6-5-16(2)31(34)14-19/h3-14H,1-2H3,(H,27,29,33)
InChIKeyQLURYKVIFSRCNJ-UHFFFAOYSA-N
XLogP4.10
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide (CID 25116627) is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccc(C)[n+]([O-])c3)c2)ccc1F.
What is the InChIKey of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QLURYKVIFSRCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c1-15-12-17(7-8-20(15)26)23-24(32-22(30-23)4-3-10-28-32)18-9-11-27-21(13-18)29-25(33)19-6-5-16(2)31(34)14-19/h3-14H,1-2H3,(H,27,29,33).
What are the key properties of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide?
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 25116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).