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

C29H29ClF2N4O8S — CID 59867795

IUPAC(2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]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)c1
InChIInChI=1S/C29H29ClF2N4O8S/c1-34(2)26(38)22-13-17(37)15-35(22)29(19-6-5-11-33-25(19)43-4)20-12-16(30)7-9-21(20)36(27(29)39)45(40,41)24-10-8-18(42-3)14-23(24)44-28(31)32/h5-12,14,17,22,28,37H,13,15H2,1-4H3/t17-,22+,29?/m1/s1
InChIKeyCTKRVFZRDHJSBY-RHVJVAFESA-N
MW667.09 g/mol
LogP2.86
Rot. Bonds9

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

(2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867795) has the molecular formula C29H29ClF2N4O8S and a molecular weight of 667.09 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]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-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867795
Molecular FormulaC29H29ClF2N4O8S
Molecular Weight667.09 g/mol
Exact Mass666.14
IUPAC Name(2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]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)c1
InChIInChI=1S/C29H29ClF2N4O8S/c1-34(2)26(38)22-13-17(37)15-35(22)29(19-6-5-11-33-25(19)43-4)20-12-16(30)7-9-21(20)36(27(29)39)45(40,41)24-10-8-18(42-3)14-23(24)44-28(31)32/h5-12,14,17,22,28,37H,13,15H2,1-4H3/t17-,22+,29?/m1/s1
InChIKeyCTKRVFZRDHJSBY-RHVJVAFESA-N
XLogP2.86
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.09
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]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-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867795) is (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]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-[2-(difluoromethoxy)-4-methoxyphenyl]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-[2-(difluoromethoxy)-4-methoxyphenyl]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)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is CTKRVFZRDHJSBY-RHVJVAFESA-N. The full InChI is InChI=1S/C29H29ClF2N4O8S/c1-34(2)26(38)22-13-17(37)15-35(22)29(19-6-5-11-33-25(19)43-4)20-12-16(30)7-9-21(20)36(27(29)39)45(40,41)24-10-8-18(42-3)14-23(24)44-28(31)32/h5-12,14,17,22,28,37H,13,15H2,1-4H3/t17-,22+,29?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 667.09 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-1-[2-(difluoromethoxy)-4-methoxyphenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).