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

C35H40FN7O6S — CID 67087468

IUPAC5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide
SMILESCCOc1ncccc1C1(C(=O)NN2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C35H40FN7O6S/c1-4-40-17-19-41(20-18-40)25-12-15-42(16-13-25)39-33(44)35(28-7-6-14-38-32(28)49-5-2)29-21-24(23-37)30(36)22-31(29)43(34(35)45)50(46,47)27-10-8-26(48-3)9-11-27/h6-11,14,21-22,25H,4-5,12-13,15-20H2,1-3H3,(H,39,44)
InChIKeyDKSKEUQLEHFAOL-UHFFFAOYSA-N
MW705.81 g/mol
LogP2.65
Rot. Bonds10

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

5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide (PubChem CID 67087468) has the molecular formula C35H40FN7O6S and a molecular weight of 705.81 g/mol. Its IUPAC name is 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide
PubChem CID67087468
Molecular FormulaC35H40FN7O6S
Molecular Weight705.81 g/mol
Exact Mass705.27
IUPAC Name5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide
SMILESCCOc1ncccc1C1(C(=O)NN2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C35H40FN7O6S/c1-4-40-17-19-41(20-18-40)25-12-15-42(16-13-25)39-33(44)35(28-7-6-14-38-32(28)49-5-2)29-21-24(23-37)30(36)22-31(29)43(34(35)45)50(46,47)27-10-8-26(48-3)9-11-27/h6-11,14,21-22,25H,4-5,12-13,15-20H2,1-3H3,(H,39,44)
InChIKeyDKSKEUQLEHFAOL-UHFFFAOYSA-N
XLogP2.65
TPSA148.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide?
The IUPAC name of 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide (CID 67087468) is 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide.
What is the SMILES notation for 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide?
The canonical SMILES for 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide is CCOc1ncccc1C1(C(=O)NN2CCC(N3CCN(CC)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)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide?
The InChIKey is DKSKEUQLEHFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O6S/c1-4-40-17-19-41(20-18-40)25-12-15-42(16-13-25)39-33(44)35(28-7-6-14-38-32(28)49-5-2)29-21-24(23-37)30(36)22-31(29)43(34(35)45)50(46,47)27-10-8-26(48-3)9-11-27/h6-11,14,21-22,25H,4-5,12-13,15-20H2,1-3H3,(H,39,44).
What are the key properties of 5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide?
5-cyano-3-(2-ethoxy-3-pyridinyl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide has a molecular weight of 705.81 g/mol, XLogP of 2.65, 10 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)-N-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-3-carboxamide is sourced from PubChem (CID 67087468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).