2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

C34H37FN6O7S — CID 67087517

IUPAC2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H37FN6O7S/c1-4-48-31-26(6-5-13-37-31)34(30-21-39(16-17-40(30)33(43)44)23-11-14-38(2)15-12-23)27-18-22(20-36)28(35)19-29(27)41(32(34)42)49(45,46)25-9-7-24(47-3)8-10-25/h5-10,13,18-19,23,30H,4,11-12,14-17,21H2,1-3H3,(H,43,44)
InChIKeyJTAYSERPFNCKBO-UHFFFAOYSA-N
MW692.77 g/mol
LogP3.28
Rot. Bonds8

About 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 67087517) has the molecular formula C34H37FN6O7S and a molecular weight of 692.77 g/mol. Its IUPAC name is 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
PubChem CID67087517
Molecular FormulaC34H37FN6O7S
Molecular Weight692.77 g/mol
Exact Mass692.24
IUPAC Name2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H37FN6O7S/c1-4-48-31-26(6-5-13-37-31)34(30-21-39(16-17-40(30)33(43)44)23-11-14-38(2)15-12-23)27-18-22(20-36)28(35)19-29(27)41(32(34)42)49(45,46)25-9-7-24(47-3)8-10-25/h5-10,13,18-19,23,30H,4,11-12,14-17,21H2,1-3H3,(H,43,44)
InChIKeyJTAYSERPFNCKBO-UHFFFAOYSA-N
XLogP3.28
TPSA156.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (CID 67087517) is 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is CCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21.
What is the InChIKey of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is JTAYSERPFNCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O7S/c1-4-48-31-26(6-5-13-37-31)34(30-21-39(16-17-40(30)33(43)44)23-11-14-38(2)15-12-23)27-18-22(20-36)28(35)19-29(27)41(32(34)42)49(45,46)25-9-7-24(47-3)8-10-25/h5-10,13,18-19,23,30H,4,11-12,14-17,21H2,1-3H3,(H,43,44).
What are the key properties of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 692.77 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67087517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).