(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C35H32ClF3N4O9S — CID 67044498

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31ClN4O7S.C2HF3O2/c1-36(2)31(40)28-18-22(39)20-37(28)33(25-11-7-8-12-29(25)44-3)26-17-21(34)13-15-27(26)38(32(33)41)46(42,43)24-14-16-30(35-19-24)45-23-9-5-4-6-10-23;3-2(4,5)1(6)7/h4-17,19,22,28,39H,18,20H2,1-3H3;(H,6,7)/t22-,28+,33?;/m1./s1
InChIKeyTYYMWTDMQVNGNU-DRPDAUQPSA-N
MW777.17 g/mol
LogP4.67
Rot. Bonds8

About (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67044498) has the molecular formula C35H32ClF3N4O9S and a molecular weight of 777.17 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67044498
Molecular FormulaC35H32ClF3N4O9S
Molecular Weight777.17 g/mol
Exact Mass776.15
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31ClN4O7S.C2HF3O2/c1-36(2)31(40)28-18-22(39)20-37(28)33(25-11-7-8-12-29(25)44-3)26-17-21(34)13-15-27(26)38(32(33)41)46(42,43)24-14-16-30(35-19-24)45-23-9-5-4-6-10-23;3-2(4,5)1(6)7/h4-17,19,22,28,39H,18,20H2,1-3H3;(H,6,7)/t22-,28+,33?;/m1./s1
InChIKeyTYYMWTDMQVNGNU-DRPDAUQPSA-N
XLogP4.67
TPSA166.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.17
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67044498) is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TYYMWTDMQVNGNU-DRPDAUQPSA-N. The full InChI is InChI=1S/C33H31ClN4O7S.C2HF3O2/c1-36(2)31(40)28-18-22(39)20-37(28)33(25-11-7-8-12-29(25)44-3)26-17-21(34)13-15-27(26)38(32(33)41)46(42,43)24-14-16-30(35-19-24)45-23-9-5-4-6-10-23;3-2(4,5)1(6)7/h4-17,19,22,28,39H,18,20H2,1-3H3;(H,6,7)/t22-,28+,33?;/m1./s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 777.17 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67044498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).