4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C58H64F5N9O9S — CID 171638052

IUPAC4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCS(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCOCCOCCOCCNC(=O)c4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)c(OC)c4)cc23)c1
InChIInChI=1S/C58H64F5N9O9S/c1-5-82(76)69-40-13-16-51(81-52-15-12-38(59)31-46(52)60)42(32-40)45-35-71(3)57(75)54-43(45)34-49(68-54)56(74)66-21-25-79-27-29-80-28-26-78-24-20-65-55(73)37-11-14-48(53(30-37)77-4)64-19-7-8-41-33-44-47(67-39-17-22-70(2)23-18-39)9-6-10-50(44)72(41)36-58(61,62)63/h6,9-16,30-35,39,64,67-69H,5,17-29,36H2,1-4H3,(H,65,73)(H,66,74)
InChIKeyNABYQKORUAWUEF-UHFFFAOYSA-N
MW1158.26 g/mol
LogP8.40
Rot. Bonds26

About 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 171638052) has the molecular formula C58H64F5N9O9S and a molecular weight of 1158.26 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID171638052
Molecular FormulaC58H64F5N9O9S
Molecular Weight1158.26 g/mol
Exact Mass1157.45
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCS(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCOCCOCCOCCNC(=O)c4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)c(OC)c4)cc23)c1
InChIInChI=1S/C58H64F5N9O9S/c1-5-82(76)69-40-13-16-51(81-52-15-12-38(59)31-46(52)60)42(32-40)45-35-71(3)57(75)54-43(45)34-49(68-54)56(74)66-21-25-79-27-29-80-28-26-78-24-20-65-55(73)37-11-14-48(53(30-37)77-4)64-19-7-8-41-33-44-47(67-39-17-22-70(2)23-18-39)9-6-10-50(44)72(41)36-58(61,62)63/h6,9-16,30-35,39,64,67-69H,5,17-29,36H2,1-4H3,(H,65,73)(H,66,74)
InChIKeyNABYQKORUAWUEF-UHFFFAOYSA-N
XLogP8.40
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.26
LogP ≤ 58.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-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 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 171638052) is 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCS(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCOCCOCCOCCNC(=O)c4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)c(OC)c4)cc23)c1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is NABYQKORUAWUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64F5N9O9S/c1-5-82(76)69-40-13-16-51(81-52-15-12-38(59)31-46(52)60)42(32-40)45-35-71(3)57(75)54-43(45)34-49(68-54)56(74)66-21-25-79-27-29-80-28-26-78-24-20-65-55(73)37-11-14-48(53(30-37)77-4)64-19-7-8-41-33-44-47(67-39-17-22-70(2)23-18-39)9-6-10-50(44)72(41)36-58(61,62)63/h6,9-16,30-35,39,64,67-69H,5,17-29,36H2,1-4H3,(H,65,73)(H,66,74).
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1158.26 g/mol, XLogP of 8.40, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-(ethylsulfinylamino)phenyl]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 171638052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).