5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide

C21H16ClFN8O — CID 118537182

IUPAC5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cnn(C)c4Cl)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16ClFN8O/c1-29-10-15(19(28-29)12-3-5-13(23)6-4-12)16-7-8-18-25-17(11-31(18)27-16)26-21(32)14-9-24-30(2)20(14)22/h3-11H,1-2H3,(H,26,32)
InChIKeyOSWUPXVOIOAPHM-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.58
Rot. Bonds4

About 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide

5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 118537182) has the molecular formula C21H16ClFN8O and a molecular weight of 450.87 g/mol. Its IUPAC name is 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID118537182
Molecular FormulaC21H16ClFN8O
Molecular Weight450.87 g/mol
Exact Mass450.11
IUPAC Name5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cnn(C)c4Cl)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16ClFN8O/c1-29-10-15(19(28-29)12-3-5-13(23)6-4-12)16-7-8-18-25-17(11-31(18)27-16)26-21(32)14-9-24-30(2)20(14)22/h3-11H,1-2H3,(H,26,32)
InChIKeyOSWUPXVOIOAPHM-UHFFFAOYSA-N
XLogP3.58
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide (CID 118537182) is 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(-c2ccc3nc(NC(=O)c4cnn(C)c4Cl)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is OSWUPXVOIOAPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN8O/c1-29-10-15(19(28-29)12-3-5-13(23)6-4-12)16-7-8-18-25-17(11-31(18)27-16)26-21(32)14-9-24-30(2)20(14)22/h3-11H,1-2H3,(H,26,32).
What are the key properties of 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide?
5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 450.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118537182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).