N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C24H16ClF4N7O — CID 118538617

IUPACN-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)(F)F
InChIInChI=1S/C24H16ClF4N7O/c1-13-31-21(14-2-4-16(25)5-3-14)22(35(13)12-24(27,28)29)17-6-7-20-32-19(11-36(20)34-17)33-23(37)15-8-9-30-18(26)10-15/h2-11H,12H2,1H3,(H,33,37)
InChIKeyFEHSVEZOWNLHMK-UHFFFAOYSA-N
MW529.89 g/mol
LogP5.57
Rot. Bonds5

About N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538617) has the molecular formula C24H16ClF4N7O and a molecular weight of 529.89 g/mol. Its IUPAC name is N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118538617
Molecular FormulaC24H16ClF4N7O
Molecular Weight529.89 g/mol
Exact Mass529.10
IUPAC NameN-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)(F)F
InChIInChI=1S/C24H16ClF4N7O/c1-13-31-21(14-2-4-16(25)5-3-14)22(35(13)12-24(27,28)29)17-6-7-20-32-19(11-36(20)34-17)33-23(37)15-8-9-30-18(26)10-15/h2-11H,12H2,1H3,(H,33,37)
InChIKeyFEHSVEZOWNLHMK-UHFFFAOYSA-N
XLogP5.57
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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US10399985, Example 31
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6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
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5-amino-N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538617) is N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)(F)F.
What is the InChIKey of N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is FEHSVEZOWNLHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N7O/c1-13-31-21(14-2-4-16(25)5-3-14)22(35(13)12-24(27,28)29)17-6-7-20-32-19(11-36(20)34-17)33-23(37)15-8-9-30-18(26)10-15/h2-11H,12H2,1H3,(H,33,37).
What are the key properties of N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 529.89 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-chlorophenyl)-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).