N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C24H16F3N7O2S2 — CID 154958233

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nn1
InChIInChI=1S/C24H16F3N7O2S2/c1-12-8-9-18(33-32-12)23-31-20(21(37-23)17-10-11-29-24(28)30-17)13-4-2-7-16(19(13)27)34-38(35,36)22-14(25)5-3-6-15(22)26/h2-11,34H,1H3,(H2,28,29,30)
InChIKeyJKKBJLICOMIESV-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.83
Rot. Bonds6

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154958233) has the molecular formula C24H16F3N7O2S2 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154958233
Molecular FormulaC24H16F3N7O2S2
Molecular Weight555.57 g/mol
Exact Mass555.08
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nn1
InChIInChI=1S/C24H16F3N7O2S2/c1-12-8-9-18(33-32-12)23-31-20(21(37-23)17-10-11-29-24(28)30-17)13-4-2-7-16(19(13)27)34-38(35,36)22-14(25)5-3-6-15(22)26/h2-11,34H,1H3,(H2,28,29,30)
InChIKeyJKKBJLICOMIESV-UHFFFAOYSA-N
XLogP4.83
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154958233) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is Cc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)nn1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is JKKBJLICOMIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N7O2S2/c1-12-8-9-18(33-32-12)23-31-20(21(37-23)17-10-11-29-24(28)30-17)13-4-2-7-16(19(13)27)34-38(35,36)22-14(25)5-3-6-15(22)26/h2-11,34H,1H3,(H2,28,29,30).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 555.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154958233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).