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

C59H65F2N9S — CID 170569687

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

N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine (PubChem CID 170569687) has the molecular formula C59H65F2N9S and a molecular weight of 970.29 g/mol. Its IUPAC name is N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine.

Molecular Properties

• Compound Name: N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine
• PubChem CID: 170569687
• Molecular Formula: C59H65F2N9S
• Molecular Weight: 970.29 g/mol
• Exact Mass: 969.51
• IUPAC Name: N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine
• SMILES: C=C1CCC(c2nn(C)c3cc(NC(=C)CN4CCCC(F)(F)C4)ccc23)C(=C)N1.C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC)c1C
• InChI: InChI=1S/C36H36N4S.C23H29F2N5/c1-5-7-12-26-13-10-15-28(24(26)3)30-19-20-35(38-32(30)6-2)40-22-21-27-14-11-16-29(31(27)23-40)25(4)37-36-39-33-17-8-9-18-34(33)41-36;1-15-6-8-19(17(3)26-15)22-20-9-7-18(12-21(20)29(4)28-22)27-16(2)13-30-11-5-10-23(24,25)14-30/h6,8-11,13-20H,2,4-5,7,12,21-23H2,1,3H3,(H,37,39);7,9,12,19,26-27H,1-3,5-6,8,10-11,13-14H2,4H3
• InChIKey: CUPSJCASGWSRGX-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.29
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine (CID 170569687) is N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine.

What is the SMILES notation for N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine?

The canonical SMILES for N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine is C=C1CCC(c2nn(C)c3cc(NC(=C)CN4CCCC(F)(F)C4)ccc23)C(=C)N1.C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC)c1C.

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

The InChIKey is CUPSJCASGWSRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4S.C23H29F2N5/c1-5-7-12-26-13-10-15-28(24(26)3)30-19-20-35(38-32(30)6-2)40-22-21-27-14-11-16-29(31(27)23-40)25(4)37-36-39-33-17-8-9-18-34(33)41-36;1-15-6-8-19(17(3)26-15)22-20-9-7-18(12-21(20)29(4)28-22)27-16(2)13-30-11-5-10-23(24,25)14-30/h6,8-11,13-20H,2,4-5,7,12,21-23H2,1,3H3,(H,37,39);7,9,12,19,26-27H,1-3,5-6,8,10-11,13-14H2,4H3.

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

N-[1-[2-[5-(3-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine has a molecular weight of 970.29 g/mol, XLogP of 14.02, 14 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-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[3-(3,3-difluoropiperidin-1-yl)prop-1-en-2-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-amine is sourced from PubChem (CID 170569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).