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

C27H18F2N8O — CID 118537197

IUPAC6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cc(-c5ccc(F)cc5)ncn4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H18F2N8O/c1-36-13-20(26(35-36)17-4-8-19(29)9-5-17)21-10-11-25-32-24(14-37(25)34-21)33-27(38)23-12-22(30-15-31-23)16-2-6-18(28)7-3-16/h2-15H,1H3,(H,33,38)
InChIKeyTTXUDRGMTFQBIS-UHFFFAOYSA-N
MW508.49 g/mol
LogP4.78
Rot. Bonds5

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

6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide (PubChem CID 118537197) has the molecular formula C27H18F2N8O and a molecular weight of 508.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide
PubChem CID118537197
Molecular FormulaC27H18F2N8O
Molecular Weight508.49 g/mol
Exact Mass508.16
IUPAC Name6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cc(-c5ccc(F)cc5)ncn4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H18F2N8O/c1-36-13-20(26(35-36)17-4-8-19(29)9-5-17)21-10-11-25-32-24(14-37(25)34-21)33-27(38)23-12-22(30-15-31-23)16-2-6-18(28)7-3-16/h2-15H,1H3,(H,33,38)
InChIKeyTTXUDRGMTFQBIS-UHFFFAOYSA-N
XLogP4.78
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide (CID 118537197) is 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide is Cn1cc(-c2ccc3nc(NC(=O)c4cc(-c5ccc(F)cc5)ncn4)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide?
The InChIKey is TTXUDRGMTFQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N8O/c1-36-13-20(26(35-36)17-4-8-19(29)9-5-17)21-10-11-25-32-24(14-37(25)34-21)33-27(38)23-12-22(30-15-31-23)16-2-6-18(28)7-3-16/h2-15H,1H3,(H,33,38).
What are the key properties of 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide?
6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118537197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).