2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C56H65ClF3N9O7S3 — CID 171639034

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171639034) has the molecular formula C56H65ClF3N9O7S3 and a molecular weight of 1164.84 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171639034
• Molecular Formula: C56H65ClF3N9O7S3
• Molecular Weight: 1164.84 g/mol
• Exact Mass: 1163.38
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCN1CCC(Nc3cccc4c3cc(-c3ccc(CNc5ccc(S(C)(=O)=O)cc5)s3)n4CC(F)(F)F)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C56H65ClF3N9O7S3/c1-36-37(2)77-55-52(36)53(39-8-10-40(57)11-9-39)64-47(54-66-65-38(3)69(54)55)33-51(70)61-20-24-73-26-28-75-30-31-76-29-27-74-25-23-67-21-18-42(19-22-67)63-46-6-5-7-48-45(46)32-49(68(48)35-56(58,59)60)50-17-14-43(78-50)34-62-41-12-15-44(16-13-41)79(4,71)72/h5-17,32,42,47,62-63H,18-31,33-35H2,1-4H3,(H,61,70)/t47-/m0/s1
• InChIKey: AYMGLXZCNXLDKX-MFERNQICSA-N
• XLogP: 10.21
• TPSA: 175.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.84
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 171639034) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCN1CCC(Nc3cccc4c3cc(-c3ccc(CNc5ccc(S(C)(=O)=O)cc5)s3)n4CC(F)(F)F)CC1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is AYMGLXZCNXLDKX-MFERNQICSA-N. The full InChI is InChI=1S/C56H65ClF3N9O7S3/c1-36-37(2)77-55-52(36)53(39-8-10-40(57)11-9-39)64-47(54-66-65-38(3)69(54)55)33-51(70)61-20-24-73-26-28-75-30-31-76-29-27-74-25-23-67-21-18-42(19-22-67)63-46-6-5-7-48-45(46)32-49(68(48)35-56(58,59)60)50-17-14-43(78-50)34-62-41-12-15-44(16-13-41)79(4,71)72/h5-17,32,42,47,62-63H,18-31,33-35H2,1-4H3,(H,61,70)/t47-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1164.84 g/mol, XLogP of 10.21, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171639034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).