2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C27H25F2N9O — CID 118537102

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C27H25F2N9O/c1-35-11-13-37(14-12-35)27-24(25(34-36(27)2)17-3-5-19(28)6-4-17)20-7-8-23-31-22(16-38(23)33-20)32-26(39)18-9-10-30-21(29)15-18/h3-10,15-16H,11-14H2,1-2H3,(H,32,39)
InChIKeyGZKXLOLAQZXUSN-UHFFFAOYSA-N
MW529.56 g/mol
LogP3.47
Rot. Bonds5

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118537102) has the molecular formula C27H25F2N9O and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118537102
Molecular FormulaC27H25F2N9O
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C27H25F2N9O/c1-35-11-13-37(14-12-35)27-24(25(34-36(27)2)17-3-5-19(28)6-4-17)20-7-8-23-31-22(16-38(23)33-20)32-26(39)18-9-10-30-21(29)15-18/h3-10,15-16H,11-14H2,1-2H3,(H,32,39)
InChIKeyGZKXLOLAQZXUSN-UHFFFAOYSA-N
XLogP3.47
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118537102) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is GZKXLOLAQZXUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N9O/c1-35-11-13-37(14-12-35)27-24(25(34-36(27)2)17-3-5-19(28)6-4-17)20-7-8-23-31-22(16-38(23)33-20)32-26(39)18-9-10-30-21(29)15-18/h3-10,15-16H,11-14H2,1-2H3,(H,32,39).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118537102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).