N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C58H68F6N8O7 — CID 171638017

IUPACN-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2cc(F)c(C3c4[nH]c5ccccc5c4CCN3CC(C)(C)F)c(F)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C58H68F6N8O7/c1-57(2,61)36-71-24-18-43-42-10-5-6-11-47(42)69-54(43)55(71)53-45(59)33-41(34-46(53)60)79-35-52(73)66-20-25-76-27-29-78-30-28-77-26-21-67-56(74)38-14-15-49(51(31-38)75-4)65-19-8-9-40-32-44-48(68-39-16-22-70(3)23-17-39)12-7-13-50(44)72(40)37-58(62,63)64/h5-7,10-15,31-34,39,55,65,68-69H,16-30,35-37H2,1-4H3,(H,66,73)(H,67,74)
InChIKeyGWETVFOWDPUNJU-UHFFFAOYSA-N
MW1103.22 g/mol
LogP8.61
Rot. Bonds25

About N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171638017) has the molecular formula C58H68F6N8O7 and a molecular weight of 1103.22 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID171638017
Molecular FormulaC58H68F6N8O7
Molecular Weight1103.22 g/mol
Exact Mass1102.51
IUPAC NameN-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2cc(F)c(C3c4[nH]c5ccccc5c4CCN3CC(C)(C)F)c(F)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C58H68F6N8O7/c1-57(2,61)36-71-24-18-43-42-10-5-6-11-47(42)69-54(43)55(71)53-45(59)33-41(34-46(53)60)79-35-52(73)66-20-25-76-27-29-78-30-28-77-26-21-67-56(74)38-14-15-49(51(31-38)75-4)65-19-8-9-40-32-44-48(68-39-16-22-70(3)23-17-39)12-7-13-50(44)72(40)37-58(62,63)64/h5-7,10-15,31-34,39,55,65,68-69H,16-30,35-37H2,1-4H3,(H,66,73)(H,67,74)
InChIKeyGWETVFOWDPUNJU-UHFFFAOYSA-N
XLogP8.61
TPSA155.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.22
LogP ≤ 58.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide 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-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171638017) is N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2cc(F)c(C3c4[nH]c5ccccc5c4CCN3CC(C)(C)F)c(F)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is GWETVFOWDPUNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68F6N8O7/c1-57(2,61)36-71-24-18-43-42-10-5-6-11-47(42)69-54(43)55(71)53-45(59)33-41(34-46(53)60)79-35-52(73)66-20-25-76-27-29-78-30-28-77-26-21-67-56(74)38-14-15-49(51(31-38)75-4)65-19-8-9-40-32-44-48(68-39-16-22-70(3)23-17-39)12-7-13-50(44)72(40)37-58(62,63)64/h5-7,10-15,31-34,39,55,65,68-69H,16-30,35-37H2,1-4H3,(H,66,73)(H,67,74).
What are the key properties of N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 1103.22 g/mol, XLogP of 8.61, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171638017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).