(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

C30H28F5N3O6S — CID 11763701

IUPAC(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C(F)(F)F)ccc32)c(OC)c1
InChIInChI=1S/C30H28F5N3O6S/c1-36(2)27(39)24-14-18(31)16-37(24)29(20-7-5-6-8-22(20)32)21-13-17(30(33,34)35)9-11-23(21)38(28(29)40)45(41,42)26-12-10-19(43-3)15-25(26)44-4/h5-13,15,18,24H,14,16H2,1-4H3/t18-,24+,29?/m1/s1
InChIKeyJAJISGJMZMFMEY-XZCJNAJTSA-N
MW653.63 g/mol
LogP4.34
Rot. Bonds7

About (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 11763701) has the molecular formula C30H28F5N3O6S and a molecular weight of 653.63 g/mol. Its IUPAC name is (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID11763701
Molecular FormulaC30H28F5N3O6S
Molecular Weight653.63 g/mol
Exact Mass653.16
IUPAC Name(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C(F)(F)F)ccc32)c(OC)c1
InChIInChI=1S/C30H28F5N3O6S/c1-36(2)27(39)24-14-18(31)16-37(24)29(20-7-5-6-8-22(20)32)21-13-17(30(33,34)35)9-11-23(21)38(28(29)40)45(41,42)26-12-10-19(43-3)15-25(26)44-4/h5-13,15,18,24H,14,16H2,1-4H3/t18-,24+,29?/m1/s1
InChIKeyJAJISGJMZMFMEY-XZCJNAJTSA-N
XLogP4.34
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
CID 10484865
2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid
CID 69412386
(2S,4R)-1-[5-chloro-3-(5-chloro-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867878
(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867805
(2S,4R)-1-[(3R)-5,6-dichloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 11707324
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867957
(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867854
(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87396338
(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867835
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 67043832
3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid
CID 59867792
(2S,4R)-1-[1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-5-chloro-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867949

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (CID 11763701) is (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C(F)(F)F)ccc32)c(OC)c1.
What is the InChIKey of (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is JAJISGJMZMFMEY-XZCJNAJTSA-N. The full InChI is InChI=1S/C30H28F5N3O6S/c1-36(2)27(39)24-14-18(31)16-37(24)29(20-7-5-6-8-22(20)32)21-13-17(30(33,34)35)9-11-23(21)38(28(29)40)45(41,42)26-12-10-19(43-3)15-25(26)44-4/h5-13,15,18,24H,14,16H2,1-4H3/t18-,24+,29?/m1/s1.
What are the key properties of (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 653.63 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxo-5-(trifluoromethyl)indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11763701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).