N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide

C36H42FN7O6S — CID 42634729

IUPACN-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2cc(C#N)c(F)cc21
InChIInChI=1S/C36H42FN7O6S/c1-5-50-33-27(9-8-14-39-33)36(40-35(46)43-19-17-42(18-20-43)26-12-15-41(16-13-26)24(2)3)28-22-29(37)25(23-38)21-30(28)44(34(36)45)51(47,48)32-11-7-6-10-31(32)49-4/h6-11,14,21-22,24,26H,5,12-13,15-20H2,1-4H3,(H,40,46)
InChIKeyAFFQCSHIPDRJEU-UHFFFAOYSA-N
MW719.84 g/mol
LogP3.68
Rot. Bonds9

About N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide

N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 42634729) has the molecular formula C36H42FN7O6S and a molecular weight of 719.84 g/mol. Its IUPAC name is N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID42634729
Molecular FormulaC36H42FN7O6S
Molecular Weight719.84 g/mol
Exact Mass719.29
IUPAC NameN-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2cc(C#N)c(F)cc21
InChIInChI=1S/C36H42FN7O6S/c1-5-50-33-27(9-8-14-39-33)36(40-35(46)43-19-17-42(18-20-43)26-12-15-41(16-13-26)24(2)3)28-22-29(37)25(23-38)21-30(28)44(34(36)45)51(47,48)32-11-7-6-10-31(32)49-4/h6-11,14,21-22,24,26H,5,12-13,15-20H2,1-4H3,(H,40,46)
InChIKeyAFFQCSHIPDRJEU-UHFFFAOYSA-N
XLogP3.68
TPSA148.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide (CID 42634729) is N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2cc(C#N)c(F)cc21.
What is the InChIKey of N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is AFFQCSHIPDRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7O6S/c1-5-50-33-27(9-8-14-39-33)36(40-35(46)43-19-17-42(18-20-43)26-12-15-41(16-13-26)24(2)3)28-22-29(37)25(23-38)21-30(28)44(34(36)45)51(47,48)32-11-7-6-10-31(32)49-4/h6-11,14,21-22,24,26H,5,12-13,15-20H2,1-4H3,(H,40,46).
What are the key properties of N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 719.84 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).