N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C34H27F7N8O3S3 — CID 162530313

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162530313) has the molecular formula C34H27F7N8O3S3 and a molecular weight of 824.83 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162530313
• Molecular Formula: C34H27F7N8O3S3
• Molecular Weight: 824.83 g/mol
• Exact Mass: 824.13
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)cc2s1
• InChI: InChI=1S/C34H27F7N8O3S3/c1-48-27-17(5-4-6-18(27)30(46-48)47-55(3,51)52)19-12-23-31(44-32(53-2)54-23)43-26(19)22(9-14-7-15(35)10-16(36)8-14)42-24(50)13-49-29-25(28(45-49)34(39,40)41)20-11-21(20)33(29,37)38/h4-8,10,12,20-22H,9,11,13H2,1-3H3,(H,42,50)(H,46,47)/t20-,21+,22-/m0/s1
• InChIKey: SHFXOBOEIXWENH-BDTNDASRSA-N
• XLogP: 7.14
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162530313) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)cc2s1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is SHFXOBOEIXWENH-BDTNDASRSA-N. The full InChI is InChI=1S/C34H27F7N8O3S3/c1-48-27-17(5-4-6-18(27)30(46-48)47-55(3,51)52)19-12-23-31(44-32(53-2)54-23)43-26(19)22(9-14-7-15(35)10-16(36)8-14)42-24(50)13-49-29-25(28(45-49)34(39,40)41)20-11-21(20)33(29,37)38/h4-8,10,12,20-22H,9,11,13H2,1-3H3,(H,42,50)(H,46,47)/t20-,21+,22-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 824.83 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162530313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).