(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

C29H28FN5O6S — CID 67043704

IUPAC(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H28FN5O6S/c1-33(2)27(36)25-15-19(30)17-34(25)29(22-6-5-13-32-26(22)41-4)23-14-18(16-31)7-12-24(23)35(28(29)37)42(38,39)21-10-8-20(40-3)9-11-21/h5-14,19,25H,15,17H2,1-4H3/t19-,25+,29?/m1/s1
InChIKeyLWVRHILJUUYHGP-KFQYTZGISA-N
MW593.64 g/mol
LogP2.45
Rot. Bonds7

About (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67043704) has the molecular formula C29H28FN5O6S and a molecular weight of 593.64 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67043704
Molecular FormulaC29H28FN5O6S
Molecular Weight593.64 g/mol
Exact Mass593.17
IUPAC Name(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H28FN5O6S/c1-33(2)27(36)25-15-19(30)17-34(25)29(22-6-5-13-32-26(22)41-4)23-14-18(16-31)7-12-24(23)35(28(29)37)42(38,39)21-10-8-20(40-3)9-11-21/h5-14,19,25H,15,17H2,1-4H3/t19-,25+,29?/m1/s1
InChIKeyLWVRHILJUUYHGP-KFQYTZGISA-N
XLogP2.45
TPSA133.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (CID 67043704) is (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is LWVRHILJUUYHGP-KFQYTZGISA-N. The full InChI is InChI=1S/C29H28FN5O6S/c1-33(2)27(36)25-15-19(30)17-34(25)29(22-6-5-13-32-26(22)41-4)23-14-18(16-31)7-12-24(23)35(28(29)37)42(38,39)21-10-8-20(40-3)9-11-21/h5-14,19,25H,15,17H2,1-4H3/t19-,25+,29?/m1/s1.
What are the key properties of (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67043704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).