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

C36H42FN7O7S — CID 42634385

IUPACN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-ethylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C36H42FN7O7S/c1-5-41-14-11-25(12-15-41)42-16-18-43(19-17-42)35(46)40-36(27-8-7-13-39-33(27)51-6-2)28-20-24(23-38)29(37)22-30(28)44(34(36)45)52(47,48)32-10-9-26(49-3)21-31(32)50-4/h7-10,13,20-22,25H,5-6,11-12,14-19H2,1-4H3,(H,40,46)
InChIKeyFECRCLDVVZCXJJ-UHFFFAOYSA-N
MW735.84 g/mol
LogP3.30
Rot. Bonds10

About N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-ethylpiperidin-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-ethylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 42634385) has the molecular formula C36H42FN7O7S and a molecular weight of 735.84 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-ethylpiperidin-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-ethylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID42634385
Molecular FormulaC36H42FN7O7S
Molecular Weight735.84 g/mol
Exact Mass735.29
IUPAC NameN-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-ethylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C36H42FN7O7S/c1-5-41-14-11-25(12-15-41)42-16-18-43(19-17-42)35(46)40-36(27-8-7-13-39-33(27)51-6-2)28-20-24(23-38)29(37)22-30(28)44(34(36)45)52(47,48)32-10-9-26(49-3)21-31(32)50-4/h7-10,13,20-22,25H,5-6,11-12,14-19H2,1-4H3,(H,40,46)
InChIKeyFECRCLDVVZCXJJ-UHFFFAOYSA-N
XLogP3.30
TPSA157.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 53.30
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-ethylpiperidin-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-ethylpiperidin-4-yl)piperazine-1-carboxamide (CID 42634385) is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-4-yl)piperazine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(CC)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-ethylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is FECRCLDVVZCXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7O7S/c1-5-41-14-11-25(12-15-41)42-16-18-43(19-17-42)35(46)40-36(27-8-7-13-39-33(27)51-6-2)28-20-24(23-38)29(37)22-30(28)44(34(36)45)52(47,48)32-10-9-26(49-3)21-31(32)50-4/h7-10,13,20-22,25H,5-6,11-12,14-19H2,1-4H3,(H,40,46).
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-ethylpiperidin-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-ethylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 735.84 g/mol, XLogP of 3.30, 10 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-ethylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42634385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).