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

C27H25F4N5O4S — CID 53341431

IUPAC[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C27H25F4N5O4S/c1-4-35-14-19(17-9-11-32-12-10-17)27(33-35)25-21(30)7-8-22(26(25)31)36(16-40-24(37)15-34(2)3)41(38,39)23-13-18(28)5-6-20(23)29/h5-14H,4,15-16H2,1-3H3
InChIKeyDCESVUMQZWUWQH-UHFFFAOYSA-N
MW591.59 g/mol
LogP4.45
Rot. Bonds10

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

[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate (PubChem CID 53341431) has the molecular formula C27H25F4N5O4S and a molecular weight of 591.59 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
PubChem CID53341431
Molecular FormulaC27H25F4N5O4S
Molecular Weight591.59 g/mol
Exact Mass591.16
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C27H25F4N5O4S/c1-4-35-14-19(17-9-11-32-12-10-17)27(33-35)25-21(30)7-8-22(26(25)31)36(16-40-24(37)15-34(2)3)41(38,39)23-13-18(28)5-6-20(23)29/h5-14H,4,15-16H2,1-3H3
InChIKeyDCESVUMQZWUWQH-UHFFFAOYSA-N
XLogP4.45
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate (CID 53341431) is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The InChIKey is DCESVUMQZWUWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4S/c1-4-35-14-19(17-9-11-32-12-10-17)27(33-35)25-21(30)7-8-22(26(25)31)36(16-40-24(37)15-34(2)3)41(38,39)23-13-18(28)5-6-20(23)29/h5-14H,4,15-16H2,1-3H3.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate has a molecular weight of 591.59 g/mol, XLogP of 4.45, 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)-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 53341431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).