(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol

C31H37F3N4O5S — CID 130338006

IUPAC(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4C[C@H](O)[C@@H](O)C4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H37F3N4O5S/c1-43-30-16-23(44(2,41)42)12-13-26(30)35-14-4-5-22-15-24-25(6-3-7-27(24)38(22)19-31(32,33)34)36-20-8-10-21(11-9-20)37-17-28(39)29(40)18-37/h3,6-7,12-13,15-16,20-21,28-29,35-36,39-40H,8-11,14,17-19H2,1-2H3/t20?,21?,28-,29-/m0/s1
InChIKeyWNAOSPWHLMTKEG-FJCIWQQLSA-N
MW634.72 g/mol
LogP3.84
Rot. Bonds8

About (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol

(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol (PubChem CID 130338006) has the molecular formula C31H37F3N4O5S and a molecular weight of 634.72 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol
PubChem CID130338006
Molecular FormulaC31H37F3N4O5S
Molecular Weight634.72 g/mol
Exact Mass634.24
IUPAC Name(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4C[C@H](O)[C@@H](O)C4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H37F3N4O5S/c1-43-30-16-23(44(2,41)42)12-13-26(30)35-14-4-5-22-15-24-25(6-3-7-27(24)38(22)19-31(32,33)34)36-20-8-10-21(11-9-20)37-17-28(39)29(40)18-37/h3,6-7,12-13,15-16,20-21,28-29,35-36,39-40H,8-11,14,17-19H2,1-2H3/t20?,21?,28-,29-/m0/s1
InChIKeyWNAOSPWHLMTKEG-FJCIWQQLSA-N
XLogP3.84
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol (CID 130338006) is (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4C[C@H](O)[C@@H](O)C4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol?
The InChIKey is WNAOSPWHLMTKEG-FJCIWQQLSA-N. The full InChI is InChI=1S/C31H37F3N4O5S/c1-43-30-16-23(44(2,41)42)12-13-26(30)35-14-4-5-22-15-24-25(6-3-7-27(24)38(22)19-31(32,33)34)36-20-8-10-21(11-9-20)37-17-28(39)29(40)18-37/h3,6-7,12-13,15-16,20-21,28-29,35-36,39-40H,8-11,14,17-19H2,1-2H3/t20?,21?,28-,29-/m0/s1.
What are the key properties of (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol?
(3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol has a molecular weight of 634.72 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 130338006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).