N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

C51H49ClF3N11O5S — CID 168959697

IUPACN-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4cc(F)c(CNC(=O)c5ccc6c(c5)N(Cc5c(F)cccc5Cl)C(=O)C6(C)C)c(F)c4)cc3)c2n1
InChIInChI=1S/C51H49ClF3N11O5S/c1-4-24-72-50-61-46(59-19-18-56)45-47(62-50)66(64-63-45)29-32-10-8-31(9-11-32)12-16-43(67)57-20-22-71-23-21-58-44(68)17-13-33-25-40(54)35(41(55)26-33)28-60-48(69)34-14-15-37-42(27-34)65(49(70)51(37,2)3)30-36-38(52)6-5-7-39(36)53/h5-11,14-15,25-27H,4,18-24,28-30,56H2,1-3H3,(H,57,67)(H,58,68)(H,60,69)(H,59,61,62)
InChIKeyCUONNFRTMLCPOA-UHFFFAOYSA-N
MW1020.54 g/mol
LogP5.62
Rot. Bonds19

About N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (PubChem CID 168959697) has the molecular formula C51H49ClF3N11O5S and a molecular weight of 1020.54 g/mol. Its IUPAC name is N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
PubChem CID168959697
Molecular FormulaC51H49ClF3N11O5S
Molecular Weight1020.54 g/mol
Exact Mass1019.33
IUPAC NameN-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4cc(F)c(CNC(=O)c5ccc6c(c5)N(Cc5c(F)cccc5Cl)C(=O)C6(C)C)c(F)c4)cc3)c2n1
InChIInChI=1S/C51H49ClF3N11O5S/c1-4-24-72-50-61-46(59-19-18-56)45-47(62-50)66(64-63-45)29-32-10-8-31(9-11-32)12-16-43(67)57-20-22-71-23-21-58-44(68)17-13-33-25-40(54)35(41(55)26-33)28-60-48(69)34-14-15-37-42(27-34)65(49(70)51(37,2)3)30-36-38(52)6-5-7-39(36)53/h5-11,14-15,25-27H,4,18-24,28-30,56H2,1-3H3,(H,57,67)(H,58,68)(H,60,69)(H,59,61,62)
InChIKeyCUONNFRTMLCPOA-UHFFFAOYSA-N
XLogP5.62
TPSA211.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.54
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide 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-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The IUPAC name of N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (CID 168959697) is N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.
What is the SMILES notation for N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The canonical SMILES for N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4cc(F)c(CNC(=O)c5ccc6c(c5)N(Cc5c(F)cccc5Cl)C(=O)C6(C)C)c(F)c4)cc3)c2n1.
What is the InChIKey of N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The InChIKey is CUONNFRTMLCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClF3N11O5S/c1-4-24-72-50-61-46(59-19-18-56)45-47(62-50)66(64-63-45)29-32-10-8-31(9-11-32)12-16-43(67)57-20-22-71-23-21-58-44(68)17-13-33-25-40(54)35(41(55)26-33)28-60-48(69)34-14-15-37-42(27-34)65(49(70)51(37,2)3)30-36-38(52)6-5-7-39(36)53/h5-11,14-15,25-27H,4,18-24,28-30,56H2,1-3H3,(H,57,67)(H,58,68)(H,60,69)(H,59,61,62).
What are the key properties of N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide has a molecular weight of 1020.54 g/mol, XLogP of 5.62, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2-[2-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is sourced from PubChem (CID 168959697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).