N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C35H40FN7O7S — CID 42611221

IUPACN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C35H40FN7O7S/c1-5-50-32-26(7-6-12-38-32)35(39-34(45)42-17-15-41(16-18-42)24-10-13-40(2)14-11-24)27-19-23(22-37)28(36)21-29(27)43(33(35)44)51(46,47)31-9-8-25(48-3)20-30(31)49-4/h6-9,12,19-21,24H,5,10-11,13-18H2,1-4H3,(H,39,45)
InChIKeyPJWNNYSISFPUQY-UHFFFAOYSA-N
MW721.81 g/mol
LogP2.91
Rot. Bonds9

About N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 42611221) has the molecular formula C35H40FN7O7S and a molecular weight of 721.81 g/mol. Its IUPAC name is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID42611221
Molecular FormulaC35H40FN7O7S
Molecular Weight721.81 g/mol
Exact Mass721.27
IUPAC NameN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C35H40FN7O7S/c1-5-50-32-26(7-6-12-38-32)35(39-34(45)42-17-15-41(16-18-42)24-10-13-40(2)14-11-24)27-19-23(22-37)28(36)21-29(27)43(33(35)44)51(46,47)31-9-8-25(48-3)20-30(31)49-4/h6-9,12,19-21,24H,5,10-11,13-18H2,1-4H3,(H,39,45)
InChIKeyPJWNNYSISFPUQY-UHFFFAOYSA-N
XLogP2.91
TPSA157.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 42611221) is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21.
What is the InChIKey of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is PJWNNYSISFPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O7S/c1-5-50-32-26(7-6-12-38-32)35(39-34(45)42-17-15-41(16-18-42)24-10-13-40(2)14-11-24)27-19-23(22-37)28(36)21-29(27)43(33(35)44)51(46,47)31-9-8-25(48-3)20-30(31)49-4/h6-9,12,19-21,24H,5,10-11,13-18H2,1-4H3,(H,39,45).
What are the key properties of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 721.81 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42611221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).