5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C42H33ClF8N8O2S — CID 162530320

About 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530320) has the molecular formula C42H33ClF8N8O2S and a molecular weight of 901.28 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 162530320
• Molecular Formula: C42H33ClF8N8O2S
• Molecular Weight: 901.28 g/mol
• Exact Mass: 900.20
• IUPAC Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(Cl)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F
• InChI: InChI=1S/C42H33ClF8N8O2S/c43-22-2-4-25(5-3-22)57-9-11-58(12-10-57)40-55-39-32(62-40)18-27(21-1-8-30(46)28(16-21)38(52)61)35(54-39)31(15-20-13-23(44)17-24(45)14-20)53-33(60)19-59-37-34(36(56-59)42(49,50)51)26-6-7-29(26)41(37,47)48/h1-5,8,13-14,16-18,26,29,31H,6-7,9-12,15,19H2,(H2,52,61)(H,53,60)/t26-,29+,31-/m0/s1
• InChIKey: OXMVCGBNGVBVPC-RSGWKFRKSA-N
• XLogP: 8.77
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.28
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530320) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(Cl)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F.

What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is OXMVCGBNGVBVPC-RSGWKFRKSA-N. The full InChI is InChI=1S/C42H33ClF8N8O2S/c43-22-2-4-25(5-3-22)57-9-11-58(12-10-57)40-55-39-32(62-40)18-27(21-1-8-30(46)28(16-21)38(52)61)35(54-39)31(15-20-13-23(44)17-24(45)14-20)53-33(60)19-59-37-34(36(56-59)42(49,50)51)26-6-7-29(26)41(37,47)48/h1-5,8,13-14,16-18,26,29,31H,6-7,9-12,15,19H2,(H2,52,61)(H,53,60)/t26-,29+,31-/m0/s1.

What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 901.28 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).