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

C35H35F3N8O3S — CID 130376110

IUPACN-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1CO
InChIInChI=1S/C35H35F3N8O3S/c1-3-32(49)44-27-5-6-28(43-29(27)18-47)31(48)17-46-23(15-39)12-25-20(2)21(4-7-30(25)46)16-45-10-8-22(9-11-45)42-33-26-13-24(14-35(36,37)38)50-34(26)41-19-40-33/h3-7,12-13,19,22,31,47-48H,1,8-11,14,16-18H2,2H3,(H,44,49)(H,40,41,42)
InChIKeyPEGNCLPDGRNWMU-UHFFFAOYSA-N
MW704.78 g/mol
LogP5.75
Rot. Bonds11

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

N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 130376110) has the molecular formula C35H35F3N8O3S and a molecular weight of 704.78 g/mol. Its IUPAC name is N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide
PubChem CID130376110
Molecular FormulaC35H35F3N8O3S
Molecular Weight704.78 g/mol
Exact Mass704.25
IUPAC NameN-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1CO
InChIInChI=1S/C35H35F3N8O3S/c1-3-32(49)44-27-5-6-28(43-29(27)18-47)31(48)17-46-23(15-39)12-25-20(2)21(4-7-30(25)46)16-45-10-8-22(9-11-45)42-33-26-13-24(14-35(36,37)38)50-34(26)41-19-40-33/h3-7,12-13,19,22,31,47-48H,1,8-11,14,16-18H2,2H3,(H,44,49)(H,40,41,42)
InChIKeyPEGNCLPDGRNWMU-UHFFFAOYSA-N
XLogP5.75
TPSA152.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide (CID 130376110) is N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1CO.
What is the InChIKey of N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is PEGNCLPDGRNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O3S/c1-3-32(49)44-27-5-6-28(43-29(27)18-47)31(48)17-46-23(15-39)12-25-20(2)21(4-7-30(25)46)16-45-10-8-22(9-11-45)42-33-26-13-24(14-35(36,37)38)50-34(26)41-19-40-33/h3-7,12-13,19,22,31,47-48H,1,8-11,14,16-18H2,2H3,(H,44,49)(H,40,41,42).
What are the key properties of N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide?
N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 704.78 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-(hydroxymethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).