N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C63H69F3N10S — CID 177020646

About N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 177020646) has the molecular formula C63H69F3N10S and a molecular weight of 1055.38 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 177020646
• Molecular Formula: C63H69F3N10S
• Molecular Weight: 1055.38 g/mol
• Exact Mass: 1054.54
• IUPAC Name: N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CC2CCC(CCCCN3CC4CN(c5ccc6c(C7CCC(=C)NC7=C)nn(C)c6n5)CC4C3)CC2)c1C(F)(F)F
• InChI: InChI=1S/C63H69F3N10S/c1-6-54-50(26-28-57(69-54)75-32-30-44-14-11-16-48(53(44)38-75)40(3)68-62-70-55-18-7-8-19-56(55)77-62)51-17-12-15-45(59(51)63(64,65)66)33-43-23-21-42(22-24-43)13-9-10-31-74-34-46-36-76(37-47(46)35-74)58-29-27-52-60(72-73(5)61(52)71-58)49-25-20-39(2)67-41(49)4/h6-8,11-12,14-19,26-29,42-43,46-47,49,67H,1-4,9-10,13,20-25,30-38H2,5H3,(H,68,70)
• InChIKey: OFMNHDWLABJMAC-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 90.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.38
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 177020646) is N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CC2CCC(CCCCN3CC4CN(c5ccc6c(C7CCC(=C)NC7=C)nn(C)c6n5)CC4C3)CC2)c1C(F)(F)F.

What is the InChIKey of N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is OFMNHDWLABJMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69F3N10S/c1-6-54-50(26-28-57(69-54)75-32-30-44-14-11-16-48(53(44)38-75)40(3)68-62-70-55-18-7-8-19-56(55)77-62)51-17-12-15-45(59(51)63(64,65)66)33-43-23-21-42(22-24-43)13-9-10-31-74-34-46-36-76(37-47(46)35-74)58-29-27-52-60(72-73(5)61(52)71-58)49-25-20-39(2)67-41(49)4/h6-8,11-12,14-19,26-29,42-43,46-47,49,67H,1-4,9-10,13,20-25,30-38H2,5H3,(H,68,70).

What are the key properties of N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1055.38 g/mol, XLogP of 14.03, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[3-[[4-[4-[5-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butyl]cyclohexyl]methyl]-2-(trifluoromethyl)phenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).