5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide

C33H28F2N6O5S — CID 66593073

IUPAC5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
SMILESCCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H28F2N6O5S/c1-2-46-29-6-4-3-5-25(29)33(31(42)38-40-17-15-39(16-18-40)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)41(32(33)43)47(44,45)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3,(H,38,42)
InChIKeyZHHWRISQGPAPRY-UHFFFAOYSA-N
MW658.69 g/mol
LogP3.51
Rot. Bonds8

About 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide

5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide (PubChem CID 66593073) has the molecular formula C33H28F2N6O5S and a molecular weight of 658.69 g/mol. Its IUPAC name is 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
PubChem CID66593073
Molecular FormulaC33H28F2N6O5S
Molecular Weight658.69 g/mol
Exact Mass658.18
IUPAC Name5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
SMILESCCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H28F2N6O5S/c1-2-46-29-6-4-3-5-25(29)33(31(42)38-40-17-15-39(16-18-40)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)41(32(33)43)47(44,45)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3,(H,38,42)
InChIKeyZHHWRISQGPAPRY-UHFFFAOYSA-N
XLogP3.51
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The IUPAC name of 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide (CID 66593073) is 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide.
What is the SMILES notation for 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The canonical SMILES for 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide is CCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21.
What is the InChIKey of 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The InChIKey is ZHHWRISQGPAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O5S/c1-2-46-29-6-4-3-5-25(29)33(31(42)38-40-17-15-39(16-18-40)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)41(32(33)43)47(44,45)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3,(H,38,42).
What are the key properties of 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide is sourced from PubChem (CID 66593073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).