5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide

C34H38FN7O6S — CID 67087512

About 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide

5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide (PubChem CID 67087512) has the molecular formula C34H38FN7O6S and a molecular weight of 691.79 g/mol. Its IUPAC name is 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide
• PubChem CID: 67087512
• Molecular Formula: C34H38FN7O6S
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.26
• IUPAC Name: 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide
• SMILES: CCOc1ncccc1C1(C(=O)NN2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
• InChI: InChI=1S/C34H38FN7O6S/c1-4-48-31-27(6-5-13-37-31)34(32(43)38-41-14-11-24(12-15-41)40-18-16-39(2)17-19-40)28-20-23(22-36)29(35)21-30(28)42(33(34)44)49(45,46)26-9-7-25(47-3)8-10-26/h5-10,13,20-21,24H,4,11-12,14-19H2,1-3H3,(H,38,43)
• InChIKey: GKNACKHBKDLBJK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 148.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide?

The IUPAC name of 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide (CID 67087512) is 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide.

What is the SMILES notation for 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide?

The canonical SMILES for 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide is CCOc1ncccc1C1(C(=O)NN2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21.

What is the InChIKey of 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide?

The InChIKey is GKNACKHBKDLBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O6S/c1-4-48-31-27(6-5-13-37-31)34(32(43)38-41-14-11-24(12-15-41)40-18-16-39(2)17-19-40)28-20-23(22-36)29(35)21-30(28)42(33(34)44)49(45,46)26-9-7-25(47-3)8-10-26/h5-10,13,20-21,24H,4,11-12,14-19H2,1-3H3,(H,38,43).

What are the key properties of 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide?

5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide has a molecular weight of 691.79 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide is sourced from PubChem (CID 67087512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).