N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide

C27H20FN7O — CID 118538919

IUPACN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccc5ccncc5c4)cn3n2)n1C
InChIInChI=1S/C27H20FN7O/c1-16-30-25(18-5-7-21(28)8-6-18)26(34(16)2)22-9-10-24-31-23(15-35(24)33-22)32-27(36)19-4-3-17-11-12-29-14-20(17)13-19/h3-15H,1-2H3,(H,32,36)
InChIKeyMWTVVVWEQYEXBA-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.04
Rot. Bonds4

About N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide

N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide (PubChem CID 118538919) has the molecular formula C27H20FN7O and a molecular weight of 477.50 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide
PubChem CID118538919
Molecular FormulaC27H20FN7O
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC NameN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccc5ccncc5c4)cn3n2)n1C
InChIInChI=1S/C27H20FN7O/c1-16-30-25(18-5-7-21(28)8-6-18)26(34(16)2)22-9-10-24-31-23(15-35(24)33-22)32-27(36)19-4-3-17-11-12-29-14-20(17)13-19/h3-15H,1-2H3,(H,32,36)
InChIKeyMWTVVVWEQYEXBA-UHFFFAOYSA-N
XLogP5.04
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide (CID 118538919) is N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccc5ccncc5c4)cn3n2)n1C.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide?
The InChIKey is MWTVVVWEQYEXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-16-30-25(18-5-7-21(28)8-6-18)26(34(16)2)22-9-10-24-31-23(15-35(24)33-22)32-27(36)19-4-3-17-11-12-29-14-20(17)13-19/h3-15H,1-2H3,(H,32,36).
What are the key properties of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide?
N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 118538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).