(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C30H30ClF3N4O9S — CID 59867797

IUPAC(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1OC
InChIInChI=1S/C30H30ClF3N4O9S/c1-36(2)27(40)21-14-17(39)15-37(21)29(18-7-6-12-35-26(18)46-5)19-13-16(31)8-9-20(19)38(28(29)41)48(42,43)23-11-10-22(44-3)24(45-4)25(23)47-30(32,33)34/h6-13,17,21,39H,14-15H2,1-5H3/t17-,21+,29?/m1/s1
InChIKeyJXFAESSNJGZDAU-RUXIDTIKSA-N
MW715.10 g/mol
LogP3.16
Rot. Bonds9

About (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867797) has the molecular formula C30H30ClF3N4O9S and a molecular weight of 715.10 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867797
Molecular FormulaC30H30ClF3N4O9S
Molecular Weight715.10 g/mol
Exact Mass714.14
IUPAC Name(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1OC
InChIInChI=1S/C30H30ClF3N4O9S/c1-36(2)27(40)21-14-17(39)15-37(21)29(18-7-6-12-35-26(18)46-5)19-13-16(31)8-9-20(19)38(28(29)41)48(42,43)23-11-10-22(44-3)24(45-4)25(23)47-30(32,33)34/h6-13,17,21,39H,14-15H2,1-5H3/t17-,21+,29?/m1/s1
InChIKeyJXFAESSNJGZDAU-RUXIDTIKSA-N
XLogP3.16
TPSA148.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.10
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867797) is (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1OC.
What is the InChIKey of (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is JXFAESSNJGZDAU-RUXIDTIKSA-N. The full InChI is InChI=1S/C30H30ClF3N4O9S/c1-36(2)27(40)21-14-17(39)15-37(21)29(18-7-6-12-35-26(18)46-5)19-13-16(31)8-9-20(19)38(28(29)41)48(42,43)23-11-10-22(44-3)24(45-4)25(23)47-30(32,33)34/h6-13,17,21,39H,14-15H2,1-5H3/t17-,21+,29?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 715.10 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).