N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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

C37H35F7N10O3S2 — CID 162530640

About N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 162530640) has the molecular formula C37H35F7N10O3S2 and a molecular weight of 864.87 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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: 162530640
• Molecular Formula: C37H35F7N10O3S2
• Molecular Weight: 864.87 g/mol
• Exact Mass: 864.22
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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: CN(C)CCNc1nc2nc([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/C37H35F7N10O3S2/c1-52(2)9-8-45-35-48-34-26(58-35)15-22(20-6-5-7-21-30(20)53(3)50-33(21)51-59(4,56)57)29(47-34)25(12-17-10-18(38)13-19(39)11-17)46-27(55)16-54-32-28(31(49-54)37(42,43)44)23-14-24(23)36(32,40)41/h5-7,10-11,13,15,23-25H,8-9,12,14,16H2,1-4H3,(H,46,55)(H,50,51)(H,45,47,48)/t23-,24+,25-/m0/s1
• InChIKey: WBMQVNHOZMHJNC-GVAUOCQISA-N
• XLogP: 6.39
• TPSA: 151.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.87
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 162530640) is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 CN(C)CCNc1nc2nc([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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 WBMQVNHOZMHJNC-GVAUOCQISA-N. The full InChI is InChI=1S/C37H35F7N10O3S2/c1-52(2)9-8-45-35-48-34-26(58-35)15-22(20-6-5-7-21-30(20)53(3)50-33(21)51-59(4,56)57)29(47-34)25(12-17-10-18(38)13-19(39)11-17)46-27(55)16-54-32-28(31(49-54)37(42,43)44)23-14-24(23)36(32,40)41/h5-7,10-11,13,15,23-25H,8-9,12,14,16H2,1-4H3,(H,46,55)(H,50,51)(H,45,47,48)/t23-,24+,25-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 864.87 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(dimethylamino)ethylamino]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[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 162530640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).