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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide

C57H72F3N13O7S2 — CID 130440703

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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCc1cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]2C[C@H](NC(=O)NC)CS2)nn1
InChIInChI=1S/C57H72F3N13O7S2/c1-4-52(74)68-49-11-9-39(27-51(49)80-35-43-34-72(70-69-43)20-22-78-24-26-79-25-23-77-21-16-63-53(75)8-6-5-7-45-28-42(36-81-45)67-56(76)62-3)13-19-73-44(32-61)29-47-38(2)40(10-12-50(47)73)33-71-17-14-41(15-18-71)66-54-48-30-46(31-57(58,59)60)82-55(48)65-37-64-54/h4,9-12,27,29-30,34,37,41-42,45H,1,5-8,13-26,28,31,33,35-36H2,2-3H3,(H,63,75)(H,68,74)(H2,62,67,76)(H,64,65,66)/t42-,45+/m0/s1
InChIKeyJCQKPXRWZFBUQI-WVXCAHAHSA-N
MW1172.41 g/mol
LogP8.07
Rot. Bonds31

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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide (PubChem CID 130440703) has the molecular formula C57H72F3N13O7S2 and a molecular weight of 1172.41 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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide
PubChem CID130440703
Molecular FormulaC57H72F3N13O7S2
Molecular Weight1172.41 g/mol
Exact Mass1171.51
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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCc1cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]2C[C@H](NC(=O)NC)CS2)nn1
InChIInChI=1S/C57H72F3N13O7S2/c1-4-52(74)68-49-11-9-39(27-51(49)80-35-43-34-72(70-69-43)20-22-78-24-26-79-25-23-77-21-16-63-53(75)8-6-5-7-45-28-42(36-81-45)67-56(76)62-3)13-19-73-44(32-61)29-47-38(2)40(10-12-50(47)73)33-71-17-14-41(15-18-71)66-54-48-30-46(31-57(58,59)60)82-55(48)65-37-64-54/h4,9-12,27,29-30,34,37,41-42,45H,1,5-8,13-26,28,31,33,35-36H2,2-3H3,(H,63,75)(H,68,74)(H2,62,67,76)(H,64,65,66)/t42-,45+/m0/s1
InChIKeyJCQKPXRWZFBUQI-WVXCAHAHSA-N
XLogP8.07
TPSA236.73 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.41
LogP ≤ 58.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide (CID 130440703) 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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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[C@@H]2C[C@H](NC(=O)NC)CS2)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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide?
The InChIKey is JCQKPXRWZFBUQI-WVXCAHAHSA-N. The full InChI is InChI=1S/C57H72F3N13O7S2/c1-4-52(74)68-49-11-9-39(27-51(49)80-35-43-34-72(70-69-43)20-22-78-24-26-79-25-23-77-21-16-63-53(75)8-6-5-7-45-28-42(36-81-45)67-56(76)62-3)13-19-73-44(32-61)29-47-38(2)40(10-12-50(47)73)33-71-17-14-41(15-18-71)66-54-48-30-46(31-57(58,59)60)82-55(48)65-37-64-54/h4,9-12,27,29-30,34,37,41-42,45H,1,5-8,13-26,28,31,33,35-36H2,2-3H3,(H,63,75)(H,68,74)(H2,62,67,76)(H,64,65,66)/t42-,45+/m0/s1.
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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide has a molecular weight of 1172.41 g/mol, XLogP of 8.07, 31 rotatable bonds, 5 hydrogen bond donors, and 18 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]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide is sourced from PubChem (CID 130440703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).