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

C29H23F3N6O4S — CID 67360461

IUPAC[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)n2)c(-c2cccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H23F3N6O4S/c1-2-37-16-21(23-13-14-34-29(33)35-23)27(36-37)20-9-6-10-24(26(20)32)38(17-42-28(39)18-7-4-3-5-8-18)43(40,41)25-15-19(30)11-12-22(25)31/h3-16H,2,17H2,1H3,(H2,33,34,35)
InChIKeyIKCZXIGWFKNNDX-UHFFFAOYSA-N
MW608.60 g/mol
LogP5.04
Rot. Bonds9

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

[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate (PubChem CID 67360461) has the molecular formula C29H23F3N6O4S and a molecular weight of 608.60 g/mol. Its IUPAC name is [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate.

Molecular Properties

Compound Name[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate
PubChem CID67360461
Molecular FormulaC29H23F3N6O4S
Molecular Weight608.60 g/mol
Exact Mass608.15
IUPAC Name[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate
SMILESCCn1cc(-c2ccnc(N)n2)c(-c2cccc(N(COC(=O)c3ccccc3)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H23F3N6O4S/c1-2-37-16-21(23-13-14-34-29(33)35-23)27(36-37)20-9-6-10-24(26(20)32)38(17-42-28(39)18-7-4-3-5-8-18)43(40,41)25-15-19(30)11-12-22(25)31/h3-16H,2,17H2,1H3,(H2,33,34,35)
InChIKeyIKCZXIGWFKNNDX-UHFFFAOYSA-N
XLogP5.04
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 55.04
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-fluoroanilino]methyl benzoate?
The IUPAC name of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate (CID 67360461) is [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate.
What is the SMILES notation for [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate?
The canonical SMILES for [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate is CCn1cc(-c2ccnc(N)n2)c(-c2cccc(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-fluoroanilino]methyl benzoate?
The InChIKey is IKCZXIGWFKNNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O4S/c1-2-37-16-21(23-13-14-34-29(33)35-23)27(36-37)20-9-6-10-24(26(20)32)38(17-42-28(39)18-7-4-3-5-8-18)43(40,41)25-15-19(30)11-12-22(25)31/h3-16H,2,17H2,1H3,(H2,33,34,35).
What are the key properties of [3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate?
[3-[4-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2-fluoroanilino]methyl benzoate has a molecular weight of 608.60 g/mol, XLogP of 5.04, 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-fluoroanilino]methyl benzoate is sourced from PubChem (CID 67360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).