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

C27H20FN7O — CID 118538624

IUPACN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc5cnccc45)cn3n2)n1C
InChIInChI=1S/C27H20FN7O/c1-16-30-25(17-6-8-19(28)9-7-17)26(34(16)2)22-10-11-24-31-23(15-35(24)33-22)32-27(36)21-5-3-4-18-14-29-13-12-20(18)21/h3-15H,1-2H3,(H,32,36)
InChIKeyBJIURAUGJMQQJO-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-5-carboxamide

N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-carboxamide (PubChem CID 118538624) 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-5-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-carboxamide
PubChem CID118538624
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-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc5cnccc45)cn3n2)n1C
InChIInChI=1S/C27H20FN7O/c1-16-30-25(17-6-8-19(28)9-7-17)26(34(16)2)22-10-11-24-31-23(15-35(24)33-22)32-27(36)21-5-3-4-18-14-29-13-12-20(18)21/h3-15H,1-2H3,(H,32,36)
InChIKeyBJIURAUGJMQQJO-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-5-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-carboxamide (CID 118538624) is N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-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-5-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-carboxamide is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc5cnccc45)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-5-carboxamide?
The InChIKey is BJIURAUGJMQQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-16-30-25(17-6-8-19(28)9-7-17)26(34(16)2)22-10-11-24-31-23(15-35(24)33-22)32-27(36)21-5-3-4-18-14-29-13-12-20(18)21/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-5-carboxamide?
N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]isoquinoline-5-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-5-carboxamide is sourced from PubChem (CID 118538624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).