N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide

C32H37F3N8O4S2 — CID 138507571

IUPACN-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1
InChIInChI=1S/C32H37F3N8O4S2/c1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30/h2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39)
InChIKeyKOLLAAGMFFCEJT-UHFFFAOYSA-N
MW718.83 g/mol
LogP4.25
Rot. Bonds11

About N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 138507571) has the molecular formula C32H37F3N8O4S2 and a molecular weight of 718.83 g/mol. Its IUPAC name is N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide
PubChem CID138507571
Molecular FormulaC32H37F3N8O4S2
Molecular Weight718.83 g/mol
Exact Mass718.23
IUPAC NameN-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1
InChIInChI=1S/C32H37F3N8O4S2/c1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30/h2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39)
InChIKeyKOLLAAGMFFCEJT-UHFFFAOYSA-N
XLogP4.25
TPSA159.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide?
The IUPAC name of N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide (CID 138507571) is N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide?
The canonical SMILES for N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.
What is the InChIKey of N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide?
The InChIKey is KOLLAAGMFFCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O4S2/c1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30/h2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39).
What are the key properties of N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide?
N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 718.83 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 138507571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).