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

C24H18F3N7O2S2 — CID 154958501

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCn1cc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C24H18F3N7O2S2/c1-2-34-12-13(11-30-34)23-32-20(21(37-23)18-9-10-29-24(28)31-18)14-5-3-8-17(19(14)27)33-38(35,36)22-15(25)6-4-7-16(22)26/h3-12,33H,2H2,1H3,(H2,28,29,31)
InChIKeyIOJROWSVDGSWME-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.95
Rot. Bonds7

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154958501) has the molecular formula C24H18F3N7O2S2 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154958501
Molecular FormulaC24H18F3N7O2S2
Molecular Weight557.58 g/mol
Exact Mass557.09
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCn1cc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C24H18F3N7O2S2/c1-2-34-12-13(11-30-34)23-32-20(21(37-23)18-9-10-29-24(28)31-18)14-5-3-8-17(19(14)27)33-38(35,36)22-15(25)6-4-7-16(22)26/h3-12,33H,2H2,1H3,(H2,28,29,31)
InChIKeyIOJROWSVDGSWME-UHFFFAOYSA-N
XLogP4.95
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-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-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154958501) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-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-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CCn1cc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)cn1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is IOJROWSVDGSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2S2/c1-2-34-12-13(11-30-34)23-32-20(21(37-23)18-9-10-29-24(28)31-18)14-5-3-8-17(19(14)27)33-38(35,36)22-15(25)6-4-7-16(22)26/h3-12,33H,2H2,1H3,(H2,28,29,31).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 557.58 g/mol, XLogP of 4.95, 7 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-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).