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

C29H22F4N6O4S — CID 53341228

IUPAC[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)n2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H22F4N6O4S/c1-2-38-15-19(22-12-13-35-29(34)36-22)27(37-38)25-21(32)10-11-23(26(25)33)39(16-43-28(40)17-6-4-3-5-7-17)44(41,42)24-14-18(30)8-9-20(24)31/h3-15H,2,16H2,1H3,(H2,34,35,36)
InChIKeyRQMWSCRRJFUVGX-UHFFFAOYSA-N
MW626.59 g/mol
LogP5.18
Rot. Bonds9

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

[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate (PubChem CID 53341228) has the molecular formula C29H22F4N6O4S and a molecular weight of 626.59 g/mol. Its IUPAC name is [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate.

Molecular Properties

Compound Name[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
PubChem CID53341228
Molecular FormulaC29H22F4N6O4S
Molecular Weight626.59 g/mol
Exact Mass626.14
IUPAC Name[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)n2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H22F4N6O4S/c1-2-38-15-19(22-12-13-35-29(34)36-22)27(37-38)25-21(32)10-11-23(26(25)33)39(16-43-28(40)17-6-4-3-5-7-17)44(41,42)24-14-18(30)8-9-20(24)31/h3-15H,2,16H2,1H3,(H2,34,35,36)
InChIKeyRQMWSCRRJFUVGX-UHFFFAOYSA-N
XLogP5.18
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The IUPAC name of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate (CID 53341228) is [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate.
What is the SMILES notation for [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The canonical SMILES for [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate is CCn1cc(-c2ccnc(N)n2)c(-c2c(F)ccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
The InChIKey is RQMWSCRRJFUVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O4S/c1-2-38-15-19(22-12-13-35-29(34)36-22)27(37-38)25-21(32)10-11-23(26(25)33)39(16-43-28(40)17-6-4-3-5-7-17)44(41,42)24-14-18(30)8-9-20(24)31/h3-15H,2,16H2,1H3,(H2,34,35,36).
What are the key properties of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate?
[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate has a molecular weight of 626.59 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl benzoate is sourced from PubChem (CID 53341228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).