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

C29H19FN8O — CID 118537202

IUPAC5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H19FN8O/c1-37-16-24(28(36-37)20-6-8-23(30)9-7-20)25-10-11-27-33-26(17-38(27)35-25)34-29(39)22-12-21(14-32-15-22)19-4-2-18(13-31)3-5-19/h2-12,14-17H,1H3,(H,34,39)
InChIKeyIJUBZKGQOVALFZ-UHFFFAOYSA-N
MW514.52 g/mol
LogP5.12
Rot. Bonds5

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

5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide (PubChem CID 118537202) has the molecular formula C29H19FN8O and a molecular weight of 514.52 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide
PubChem CID118537202
Molecular FormulaC29H19FN8O
Molecular Weight514.52 g/mol
Exact Mass514.17
IUPAC Name5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H19FN8O/c1-37-16-24(28(36-37)20-6-8-23(30)9-7-20)25-10-11-27-33-26(17-38(27)35-25)34-29(39)22-12-21(14-32-15-22)19-4-2-18(13-31)3-5-19/h2-12,14-17H,1H3,(H,34,39)
InChIKeyIJUBZKGQOVALFZ-UHFFFAOYSA-N
XLogP5.12
TPSA113.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide (CID 118537202) is 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide is Cn1cc(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide?
The InChIKey is IJUBZKGQOVALFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN8O/c1-37-16-24(28(36-37)20-6-8-23(30)9-7-20)25-10-11-27-33-26(17-38(27)35-25)34-29(39)22-12-21(14-32-15-22)19-4-2-18(13-31)3-5-19/h2-12,14-17H,1H3,(H,34,39).
What are the key properties of 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide?
5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118537202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).