N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine
C62H71F3N10S — CID 177020835
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine
SMILESC=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CC2CCC(CCCNCCN(CCCC)c3cccc4c(C5CCC(=C)NC5=C)nn(C)c34)CC2)c1C(F)(F)F
InChIInChI=1S/C62H71F3N10S/c1-7-9-35-74(54-20-13-18-50-59(72-73(6)60(50)54)47-27-22-40(3)68-41(47)4)37-34-66-32-14-15-43-23-25-44(26-24-43)38-46-16-12-17-49(57(46)62(63,64)65)48-28-29-56(70-52(48)8-2)75-36-31-45-30-33-67-58(51(45)39-75)42(5)69-61-71-53-19-10-11-21-55(53)76-61/h8,10-13,16-21,28-30,33,43-44,47,66,68H,2-5,7,9,14-15,22-27,31-32,34-39H2,1,6H3,(H,69,71)
InChIKeySXVWAGZSSVLHQI-UHFFFAOYSA-N
MW1045.38 g/mol
LogP14.47
Rot. Bonds20
About N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine
N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine (PubChem CID 177020835) has the molecular formula C62H71F3N10S and a molecular weight of 1045.38 g/mol. Its IUPAC name is N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine.
Molecular Properties
| Compound Name | N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine |
|---|---|
| PubChem CID | 177020835 |
| Molecular Formula | C62H71F3N10S |
| Molecular Weight | 1045.38 g/mol |
| Exact Mass | 1044.55 |
| IUPAC Name | N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine |
| SMILES | C=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CC2CCC(CCCNCCN(CCCC)c3cccc4c(C5CCC(=C)NC5=C)nn(C)c34)CC2)c1C(F)(F)F |
| InChI | InChI=1S/C62H71F3N10S/c1-7-9-35-74(54-20-13-18-50-59(72-73(6)60(50)54)47-27-22-40(3)68-41(47)4)37-34-66-32-14-15-43-23-25-44(26-24-43)38-46-16-12-17-49(57(46)62(63,64)65)48-28-29-56(70-52(48)8-2)75-36-31-45-30-33-67-58(51(45)39-75)42(5)69-61-71-53-19-10-11-21-55(53)76-61/h8,10-13,16-21,28-30,33,43-44,47,66,68H,2-5,7,9,14-15,22-27,31-32,34-39H2,1,6H3,(H,69,71) |
| InChIKey | SXVWAGZSSVLHQI-UHFFFAOYSA-N |
| XLogP | 14.47 |
| TPSA | 99.06 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1045.38 |
| LogP ≤ 5 | 14.47 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine?
The IUPAC name of N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine (CID 177020835) is N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine.
What is the SMILES notation for N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine?
The canonical SMILES for N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine is C=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CC2CCC(CCCNCCN(CCCC)c3cccc4c(C5CCC(=C)NC5=C)nn(C)c34)CC2)c1C(F)(F)F.
What is the InChIKey of N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine?
The InChIKey is SXVWAGZSSVLHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71F3N10S/c1-7-9-35-74(54-20-13-18-50-59(72-73(6)60(50)54)47-27-22-40(3)68-41(47)4)37-34-66-32-14-15-43-23-25-44(26-24-43)38-46-16-12-17-49(57(46)62(63,64)65)48-28-29-56(70-52(48)8-2)75-36-31-45-30-33-67-58(51(45)39-75)42(5)69-61-71-53-19-10-11-21-55(53)76-61/h8,10-13,16-21,28-30,33,43-44,47,66,68H,2-5,7,9,14-15,22-27,31-32,34-39H2,1,6H3,(H,69,71).
What are the key properties of N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine?
N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine has a molecular weight of 1045.38 g/mol, XLogP of 14.47, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine is sourced from PubChem (CID 177020835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177020835 — identifiers, structure, computed properties (public domain)
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