N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C51H62F3N11O6S — CID 145371256

IUPACN-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCc1cn(CCOCCOCCOCCNC(=O)CCCC)nn1
InChIInChI=1S/C51H62F3N11O6S/c1-4-6-7-48(67)56-15-20-68-22-24-70-25-23-69-21-19-64-32-39(61-62-64)33-71-46-26-36(8-10-44(46)60-47(66)5-2)12-18-65-40(30-55)27-42-35(3)37(9-11-45(42)65)31-63-16-13-38(14-17-63)59-49-43-28-41(29-51(52,53)54)72-50(43)58-34-57-49/h5,8-11,26-28,32,34,38H,2,4,6-7,12-25,29,31,33H2,1,3H3,(H,56,67)(H,60,66)(H,57,58,59)
InChIKeyNTPUMKGXNWIACR-UHFFFAOYSA-N
MW1014.19 g/mol
LogP7.90
Rot. Bonds28

About N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 145371256) has the molecular formula C51H62F3N11O6S and a molecular weight of 1014.19 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID145371256
Molecular FormulaC51H62F3N11O6S
Molecular Weight1014.19 g/mol
Exact Mass1013.46
IUPAC NameN-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCc1cn(CCOCCOCCOCCNC(=O)CCCC)nn1
InChIInChI=1S/C51H62F3N11O6S/c1-4-6-7-48(67)56-15-20-68-22-24-70-25-23-69-21-19-64-32-39(61-62-64)33-71-46-26-36(8-10-44(46)60-47(66)5-2)12-18-65-40(30-55)27-42-35(3)37(9-11-45(42)65)31-63-16-13-38(14-17-63)59-49-43-28-41(29-51(52,53)54)72-50(43)58-34-57-49/h5,8-11,26-28,32,34,38H,2,4,6-7,12-25,29,31,33H2,1,3H3,(H,56,67)(H,60,66)(H,57,58,59)
InChIKeyNTPUMKGXNWIACR-UHFFFAOYSA-N
XLogP7.90
TPSA195.60 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.19
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 145371256) is N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCc1cn(CCOCCOCCOCCNC(=O)CCCC)nn1.
What is the InChIKey of N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is NTPUMKGXNWIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62F3N11O6S/c1-4-6-7-48(67)56-15-20-68-22-24-70-25-23-69-21-19-64-32-39(61-62-64)33-71-46-26-36(8-10-44(46)60-47(66)5-2)12-18-65-40(30-55)27-42-35(3)37(9-11-45(42)65)31-63-16-13-38(14-17-63)59-49-43-28-41(29-51(52,53)54)72-50(43)58-34-57-49/h5,8-11,26-28,32,34,38H,2,4,6-7,12-25,29,31,33H2,1,3H3,(H,56,67)(H,60,66)(H,57,58,59).
What are the key properties of N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1014.19 g/mol, XLogP of 7.90, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 145371256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).