2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide

C22H19F3N6OS — CID 126685932

About 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide

2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide (PubChem CID 126685932) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide
• PubChem CID: 126685932
• Molecular Formula: C22H19F3N6OS
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCC(F)(F)F)c1nnc(C)n1-2
• InChI: InChI=1S/C22H19F3N6OS/c1-11-12(2)33-21-18(11)19(15-6-4-14(9-26)5-7-15)28-16(20-30-29-13(3)31(20)21)8-17(32)27-10-22(23,24)25/h4-7,16H,8,10H2,1-3H3,(H,27,32)/t16-/m0/s1
• InChIKey: QMILPDKYBFFAMP-INIZCTEOSA-N
• XLogP: 4.09
• TPSA: 95.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide?

The IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide (CID 126685932) is 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide?

The canonical SMILES for 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide is Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCC(F)(F)F)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide?

The InChIKey is QMILPDKYBFFAMP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-11-12(2)33-21-18(11)19(15-6-4-14(9-26)5-7-15)28-16(20-30-29-13(3)31(20)21)8-17(32)27-10-22(23,24)25/h4-7,16H,8,10H2,1-3H3,(H,27,32)/t16-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide?

2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide has a molecular weight of 472.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-cyanophenyl)-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-trifluoroethyl)acetamide is sourced from PubChem (CID 126685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).