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

C35H32ClF3N4O8S — CID 59867823

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(-c4ccncc4)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C35H32ClF3N4O8S/c1-41(2)32(45)28-17-23(44)19-42(28)34(26-15-21(5-9-29(26)50-4)20-11-13-40-14-12-20)25-16-22(36)6-8-27(25)43(33(34)46)52(47,48)31-10-7-24(49-3)18-30(31)51-35(37,38)39/h5-16,18,23,28,44H,17,19H2,1-4H3/t23-,28+,34?/m1/s1
InChIKeyCDPSKGUHUXJPJL-KWNUHZIGSA-N
MW761.18 g/mol
LogP4.82
Rot. Bonds9

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

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867823) has the molecular formula C35H32ClF3N4O8S and a molecular weight of 761.18 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867823
Molecular FormulaC35H32ClF3N4O8S
Molecular Weight761.18 g/mol
Exact Mass760.16
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(-c4ccncc4)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C35H32ClF3N4O8S/c1-41(2)32(45)28-17-23(44)19-42(28)34(26-15-21(5-9-29(26)50-4)20-11-13-40-14-12-20)25-16-22(36)6-8-27(25)43(33(34)46)52(47,48)31-10-7-24(49-3)18-30(31)51-35(37,38)39/h5-16,18,23,28,44H,17,19H2,1-4H3/t23-,28+,34?/m1/s1
InChIKeyCDPSKGUHUXJPJL-KWNUHZIGSA-N
XLogP4.82
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.18
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867823) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(-c4ccncc4)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is CDPSKGUHUXJPJL-KWNUHZIGSA-N. The full InChI is InChI=1S/C35H32ClF3N4O8S/c1-41(2)32(45)28-17-23(44)19-42(28)34(26-15-21(5-9-29(26)50-4)20-11-13-40-14-12-20)25-16-22(36)6-8-27(25)43(33(34)46)52(47,48)31-10-7-24(49-3)18-30(31)51-35(37,38)39/h5-16,18,23,28,44H,17,19H2,1-4H3/t23-,28+,34?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 761.18 g/mol, XLogP of 4.82, 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-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).