[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate

C28H29F2N5O4S — CID 121408326

About [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate

[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate (PubChem CID 121408326) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate
• PubChem CID: 121408326
• Molecular Formula: C28H29F2N5O4S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.19
• IUPAC Name: [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate
• SMILES: CCn1cc(-c2ccncc2)c(-c2cccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
• InChI: InChI=1S/C28H29F2N5O4S/c1-5-34-16-23(20-11-13-31-14-12-20)28(32-34)22-7-6-8-25(19(22)2)35(18-39-27(36)17-33(3)4)40(37,38)26-15-21(29)9-10-24(26)30/h6-16H,5,17-18H2,1-4H3
• InChIKey: YAJLTXSTPYFQBP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate?

The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate (CID 121408326) is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate is CCn1cc(-c2ccncc2)c(-c2cccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2C)n1.

What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate?

The InChIKey is YAJLTXSTPYFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-5-34-16-23(20-11-13-31-14-12-20)28(32-34)22-7-6-8-25(19(22)2)35(18-39-27(36)17-33(3)4)40(37,38)26-15-21(29)9-10-24(26)30/h6-16H,5,17-18H2,1-4H3.

What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate?

[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate has a molecular weight of 569.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 121408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).