N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide

C24H16F4N8O — CID 90246086

IUPACN-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(/N=N/C(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F
InChIInChI=1S/C24H16F4N8O/c1-13-30-22(14-2-4-16(25)5-3-14)23(35(13)11-18(26)27)17-6-7-21-31-20(12-36(21)34-17)32-33-24(37)15-8-9-29-19(28)10-15/h2-10,12,18H,11H2,1H3/b33-32+
InChIKeyHHYFGEWDGKZWOM-ULIFNZDWSA-N
MW508.44 g/mol
LogP5.43
Rot. Bonds6

About N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide

N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide (PubChem CID 90246086) has the molecular formula C24H16F4N8O and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide
PubChem CID90246086
Molecular FormulaC24H16F4N8O
Molecular Weight508.44 g/mol
Exact Mass508.14
IUPAC NameN-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(/N=N/C(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F
InChIInChI=1S/C24H16F4N8O/c1-13-30-22(14-2-4-16(25)5-3-14)23(35(13)11-18(26)27)17-6-7-21-31-20(12-36(21)34-17)32-33-24(37)15-8-9-29-19(28)10-15/h2-10,12,18H,11H2,1H3/b33-32+
InChIKeyHHYFGEWDGKZWOM-ULIFNZDWSA-N
XLogP5.43
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide (CID 90246086) is N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(/N=N/C(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F.
What is the InChIKey of N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide?
The InChIKey is HHYFGEWDGKZWOM-ULIFNZDWSA-N. The full InChI is InChI=1S/C24H16F4N8O/c1-13-30-22(14-2-4-16(25)5-3-14)23(35(13)11-18(26)27)17-6-7-21-31-20(12-36(21)34-17)32-33-24(37)15-8-9-29-19(28)10-15/h2-10,12,18H,11H2,1H3/b33-32+.
What are the key properties of N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide?
N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]imino-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 90246086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).