[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C35H30ClF3N4O8S — CID 67044501

IUPAC[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1C1(N2C[C@H](OC(=O)C(F)(F)F)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H30ClF3N4O8S/c1-41(2)31(44)28-18-23(51-33(46)35(37,38)39)20-42(28)34(25-11-7-8-12-29(25)49-3)26-17-21(36)13-15-27(26)43(32(34)45)52(47,48)24-14-16-30(40-19-24)50-22-9-5-4-6-10-22/h4-17,19,23,28H,18,20H2,1-3H3/t23-,28+,34?/m1/s1
InChIKeyNXRVMAKWRNTJIN-KWNUHZIGSA-N
MW759.16 g/mol
LogP5.15
Rot. Bonds9

About [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67044501) has the molecular formula C35H30ClF3N4O8S and a molecular weight of 759.16 g/mol. Its IUPAC name is [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID67044501
Molecular FormulaC35H30ClF3N4O8S
Molecular Weight759.16 g/mol
Exact Mass758.14
IUPAC Name[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1C1(N2C[C@H](OC(=O)C(F)(F)F)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H30ClF3N4O8S/c1-41(2)31(44)28-18-23(51-33(46)35(37,38)39)20-42(28)34(25-11-7-8-12-29(25)49-3)26-17-21(36)13-15-27(26)43(32(34)45)52(47,48)24-14-16-30(40-19-24)50-22-9-5-4-6-10-22/h4-17,19,23,28H,18,20H2,1-3H3/t23-,28+,34?/m1/s1
InChIKeyNXRVMAKWRNTJIN-KWNUHZIGSA-N
XLogP5.15
TPSA135.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.16
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 67044501) is [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is COc1ccccc1C1(N2C[C@H](OC(=O)C(F)(F)F)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21.
What is the InChIKey of [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is NXRVMAKWRNTJIN-KWNUHZIGSA-N. The full InChI is InChI=1S/C35H30ClF3N4O8S/c1-41(2)31(44)28-18-23(51-33(46)35(37,38)39)20-42(28)34(25-11-7-8-12-29(25)49-3)26-17-21(36)13-15-27(26)43(32(34)45)52(47,48)24-14-16-30(40-19-24)50-22-9-5-4-6-10-22/h4-17,19,23,28H,18,20H2,1-3H3/t23-,28+,34?/m1/s1.
What are the key properties of [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 759.16 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67044501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).