N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C59H63F2N9S — CID 170569690

About N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170569690) has the molecular formula C59H63F2N9S and a molecular weight of 968.28 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170569690
• Molecular Formula: C59H63F2N9S
• Molecular Weight: 968.28 g/mol
• Exact Mass: 967.49
• IUPAC Name: N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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(CCCCC2CCN(CC(=C)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2(F)F)c1C
• InChI: InChI=1S/C59H63F2N9S/c1-8-52-49(27-28-56(65-52)70-32-29-43-17-14-20-47(51(43)35-70)40(5)64-58-66-53-21-11-12-22-55(53)71-58)46-19-13-16-42(39(46)4)15-9-10-18-44-30-31-69(36-59(44,60)61)34-38(3)63-45-24-26-50-54(33-45)68(7)67-57(50)48-25-23-37(2)62-41(48)6/h8,11-14,16-17,19-22,24,26-28,33,44,48,62-63H,1-3,5-6,9-10,15,18,23,25,29-32,34-36H2,4,7H3,(H,64,66)
• InChIKey: HJBQCFBXYFGIMZ-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.28
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170569690) is N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-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(CCCCC2CCN(CC(=C)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2(F)F)c1C.

What is the InChIKey of N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is HJBQCFBXYFGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63F2N9S/c1-8-52-49(27-28-56(65-52)70-32-29-43-17-14-20-47(51(43)35-70)40(5)64-58-66-53-21-11-12-22-55(53)71-58)46-19-13-16-42(39(46)4)15-9-10-18-44-30-31-69(36-59(44,60)61)34-38(3)63-45-24-26-50-54(33-45)68(7)67-57(50)48-25-23-37(2)62-41(48)6/h8,11-14,16-17,19-22,24,26-28,33,44,48,62-63H,1-3,5-6,9-10,15,18,23,25,29-32,34-36H2,4,7H3,(H,64,66).

What are the key properties of N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 968.28 g/mol, XLogP of 13.63, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[3-[4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170569690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).