5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C42H33ClF8N8O2S — CID 170248615

About 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 170248615) 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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 170248615
• 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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: C[C@H]1C2[C@H]1c1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4nc(N5CCN(c6ccc(Cl)cc6)CC5)sc4cc3-c3ccc(F)c(C(N)=O)c3)c1C2(F)F
• InChI: InChI=1S/C42H33ClF8N8O2S/c1-19-32-33-36(42(49,50)51)56-59(37(33)41(47,48)34(19)32)18-31(60)53-29(14-20-12-23(44)16-24(45)13-20)35-26(21-2-7-28(46)27(15-21)38(52)61)17-30-39(54-35)55-40(62-30)58-10-8-57(9-11-58)25-5-3-22(43)4-6-25/h2-7,12-13,15-17,19,29,32,34H,8-11,14,18H2,1H3,(H2,52,61)(H,53,60)/t19-,29+,32-,34?/m1/s1
• InChIKey: JRBOPXPGQPWIGV-HDEHZPRUSA-N
• XLogP: 8.62
• 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	8.62
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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 170248615) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is C[C@H]1C2[C@H]1c1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4nc(N5CCN(c6ccc(Cl)cc6)CC5)sc4cc3-c3ccc(F)c(C(N)=O)c3)c1C2(F)F.

What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is JRBOPXPGQPWIGV-HDEHZPRUSA-N. The full InChI is InChI=1S/C42H33ClF8N8O2S/c1-19-32-33-36(42(49,50)51)56-59(37(33)41(47,48)34(19)32)18-31(60)53-29(14-20-12-23(44)16-24(45)13-20)35-26(21-2-7-28(46)27(15-21)38(52)61)17-30-39(54-35)55-40(62-30)58-10-8-57(9-11-58)25-5-3-22(43)4-6-25/h2-7,12-13,15-17,19,29,32,34H,8-11,14,18H2,1H3,(H2,52,61)(H,53,60)/t19-,29+,32-,34?/m1/s1.

What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 901.28 g/mol, XLogP of 8.62, 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)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 170248615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).