N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide

C27H26FN9O2 — CID 90248112

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2cn3nc(-c4c(-c5ccc(F)cc5)nn(C)c4N4CCNCC4)ccc3n2)ccn1
InChIInChI=1S/C27H26FN9O2/c1-35-27(36-13-11-29-12-14-36)24(25(34-35)17-3-5-19(28)6-4-17)20-7-8-22-31-21(16-37(22)33-20)32-26(38)18-9-10-30-23(15-18)39-2/h3-10,15-16,29H,11-14H2,1-2H3,(H,32,38)
InChIKeyTUPXHUQZOIPXOD-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.00
Rot. Bonds6

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide (PubChem CID 90248112) has the molecular formula C27H26FN9O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide
PubChem CID90248112
Molecular FormulaC27H26FN9O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2cn3nc(-c4c(-c5ccc(F)cc5)nn(C)c4N4CCNCC4)ccc3n2)ccn1
InChIInChI=1S/C27H26FN9O2/c1-35-27(36-13-11-29-12-14-36)24(25(34-35)17-3-5-19(28)6-4-17)20-7-8-22-31-21(16-37(22)33-20)32-26(38)18-9-10-30-23(15-18)39-2/h3-10,15-16,29H,11-14H2,1-2H3,(H,32,38)
InChIKeyTUPXHUQZOIPXOD-UHFFFAOYSA-N
XLogP3.00
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide (CID 90248112) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide is COc1cc(C(=O)Nc2cn3nc(-c4c(-c5ccc(F)cc5)nn(C)c4N4CCNCC4)ccc3n2)ccn1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide?
The InChIKey is TUPXHUQZOIPXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O2/c1-35-27(36-13-11-29-12-14-36)24(25(34-35)17-3-5-19(28)6-4-17)20-7-8-22-31-21(16-37(22)33-20)32-26(38)18-9-10-30-23(15-18)39-2/h3-10,15-16,29H,11-14H2,1-2H3,(H,32,38).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide is sourced from PubChem (CID 90248112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).