ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate

C29H28F3N5O6S — CID 53341120

IUPACethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)OCN(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C29H28F3N5O6S/c1-4-36-16-22(19-11-13-33-14-12-19)28(34-36)21-7-6-8-24(27(21)32)37(18-43-29(39)35(3)17-26(38)42-5-2)44(40,41)25-15-20(30)9-10-23(25)31/h6-16H,4-5,17-18H2,1-3H3
InChIKeyZVRSVWWSUGWRBO-UHFFFAOYSA-N
MW631.63 g/mol
LogP4.83
Rot. Bonds11

About ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate

ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate (PubChem CID 53341120) has the molecular formula C29H28F3N5O6S and a molecular weight of 631.63 g/mol. Its IUPAC name is ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate
PubChem CID53341120
Molecular FormulaC29H28F3N5O6S
Molecular Weight631.63 g/mol
Exact Mass631.17
IUPAC Nameethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)OCN(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C29H28F3N5O6S/c1-4-36-16-22(19-11-13-33-14-12-19)28(34-36)21-7-6-8-24(27(21)32)37(18-43-29(39)35(3)17-26(38)42-5-2)44(40,41)25-15-20(30)9-10-23(25)31/h6-16H,4-5,17-18H2,1-3H3
InChIKeyZVRSVWWSUGWRBO-UHFFFAOYSA-N
XLogP4.83
TPSA123.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
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 ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate (CID 53341120) is ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)OCN(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate?
The InChIKey is ZVRSVWWSUGWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S/c1-4-36-16-22(19-11-13-33-14-12-19)28(34-36)21-7-6-8-24(27(21)32)37(18-43-29(39)35(3)17-26(38)42-5-2)44(40,41)25-15-20(30)9-10-23(25)31/h6-16H,4-5,17-18H2,1-3H3.
What are the key properties of ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate?
ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate has a molecular weight of 631.63 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methoxycarbonyl-methylamino]acetate is sourced from PubChem (CID 53341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).