N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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

C37H30F7N11O3S2 — CID 162530228

About N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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 162530228) has the molecular formula C37H30F7N11O3S2 and a molecular weight of 873.84 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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: 162530228
• Molecular Formula: C37H30F7N11O3S2
• Molecular Weight: 873.84 g/mol
• Exact Mass: 873.19
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(NCc5ncc[nH]5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C37H30F7N11O3S2/c1-54-30-19(4-3-5-20(30)33(52-54)53-60(2,57)58)21-13-25-34(50-35(59-25)47-14-26-45-6-7-46-26)49-29(21)24(10-16-8-17(38)11-18(39)9-16)48-27(56)15-55-32-28(31(51-55)37(42,43)44)22-12-23(22)36(32,40)41/h3-9,11,13,22-24H,10,12,14-15H2,1-2H3,(H,45,46)(H,48,56)(H,52,53)(H,47,49,50)/t22-,23+,24-/m0/s1
• InChIKey: DCHLBCQJFWFRET-VXNXHJTFSA-N
• XLogP: 6.75
• TPSA: 177.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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 162530228) is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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 Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(NCc5ncc[nH]5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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 DCHLBCQJFWFRET-VXNXHJTFSA-N. The full InChI is InChI=1S/C37H30F7N11O3S2/c1-54-30-19(4-3-5-20(30)33(52-54)53-60(2,57)58)21-13-25-34(50-35(59-25)47-14-26-45-6-7-46-26)49-29(21)24(10-16-8-17(38)11-18(39)9-16)48-27(56)15-55-32-28(31(51-55)37(42,43)44)22-12-23(22)36(32,40)41/h3-9,11,13,22-24H,10,12,14-15H2,1-2H3,(H,45,46)(H,48,56)(H,52,53)(H,47,49,50)/t22-,23+,24-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(1H-imidazol-2-ylmethylamino)-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-(1H-imidazol-2-ylmethylamino)-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 873.84 g/mol, XLogP of 6.75, 12 rotatable bonds, 4 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-(1H-imidazol-2-ylmethylamino)-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 162530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).