[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate

C30H23F4N5O4S — CID 53340930

IUPAC[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C30H23F4N5O4S/c1-2-38-16-21(19-12-13-36-26(35)14-19)29(37-38)27-23(33)10-11-24(28(27)34)39(17-43-30(40)18-6-4-3-5-7-18)44(41,42)25-15-20(31)8-9-22(25)32/h3-16H,2,17H2,1H3,(H2,35,36)
InChIKeyNBKUXJDIJOJQPB-UHFFFAOYSA-N
MW625.60 g/mol
LogP5.78
Rot. Bonds9

About [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate

[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate (PubChem CID 53340930) has the molecular formula C30H23F4N5O4S and a molecular weight of 625.60 g/mol. Its IUPAC name is [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate.

Molecular Properties

Compound Name[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
PubChem CID53340930
Molecular FormulaC30H23F4N5O4S
Molecular Weight625.60 g/mol
Exact Mass625.14
IUPAC Name[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C30H23F4N5O4S/c1-2-38-16-21(19-12-13-36-26(35)14-19)29(37-38)27-23(33)10-11-24(28(27)34)39(17-43-30(40)18-6-4-3-5-7-18)44(41,42)25-15-20(31)8-9-22(25)32/h3-16H,2,17H2,1H3,(H2,35,36)
InChIKeyNBKUXJDIJOJQPB-UHFFFAOYSA-N
XLogP5.78
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 71807977
[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
CID 53340931
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
CID 53340973
methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
CID 53341073
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl benzoate
CID 53341122
[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
CID 53341228
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl benzoate
CID 53341263
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate
CID 53341342
[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(3-fluorophenyl)sulfonylanilino]methyl benzoate
CID 53341434
ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
CID 53341517
[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl benzoate
CID 53341518
propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
CID 53341559

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The IUPAC name of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate (CID 53340930) is [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate.
What is the SMILES notation for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The canonical SMILES for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate is CCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The InChIKey is NBKUXJDIJOJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N5O4S/c1-2-38-16-21(19-12-13-36-26(35)14-19)29(37-38)27-23(33)10-11-24(28(27)34)39(17-43-30(40)18-6-4-3-5-7-18)44(41,42)25-15-20(31)8-9-22(25)32/h3-16H,2,17H2,1H3,(H2,35,36).
What are the key properties of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate has a molecular weight of 625.60 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate is sourced from PubChem (CID 53340930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).