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

C42H42F7N11O4S2 — CID 162530415

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

N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 162530415) has the molecular formula C42H42F7N11O4S2 and a molecular weight of 961.99 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 162530415
• Molecular Formula: C42H42F7N11O4S2
• Molecular Weight: 961.99 g/mol
• Exact Mass: 961.28
• IUPAC Name: N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCN(C(=O)C(C)(C)N)CC5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21
• InChI: InChI=1S/C42H42F7N11O4S2/c1-40(2,50)38(62)58-10-12-59(13-11-58)39-53-37-29(65-39)18-26(23-6-5-7-25-33(23)57(3)55-36(25)56-66(4,63)64)32(52-37)28(16-20-14-21(43)17-22(44)15-20)51-30(61)19-60-35-31(34(54-60)42(47,48)49)24-8-9-27(24)41(35,45)46/h5-7,14-15,17-18,24,27-28H,8-13,16,19,50H2,1-4H3,(H,51,61)(H,55,56)/t24-,27+,28-/m0/s1
• InChIKey: XBTKKYZMLLGJGX-VCTRFXNDSA-N
• XLogP: 6.20
• TPSA: 186.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 162530415) is N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCN(C(=O)C(C)(C)N)CC5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21.

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

The InChIKey is XBTKKYZMLLGJGX-VCTRFXNDSA-N. The full InChI is InChI=1S/C42H42F7N11O4S2/c1-40(2,50)38(62)58-10-12-59(13-11-58)39-53-37-29(65-39)18-26(23-6-5-7-25-33(23)57(3)55-36(25)56-66(4,63)64)32(52-37)28(16-20-14-21(43)17-22(44)15-20)51-30(61)19-60-35-31(34(54-60)42(47,48)49)24-8-9-27(24)41(35,45)46/h5-7,14-15,17-18,24,27-28H,8-13,16,19,50H2,1-4H3,(H,51,61)(H,55,56)/t24-,27+,28-/m0/s1.

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

N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 961.99 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 162530415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).