6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine

C26H27F3N8O — CID 171067453

IUPAC6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine
SMILESFC(F)(F)c1ccc2[nH]c(CNCCCCOCCNc3cc(-c4ccnnc4)cc4n[nH]nc34)cc2c1
InChIInChI=1S/C26H27F3N8O/c27-26(28,29)20-3-4-22-19(11-20)12-21(34-22)16-30-6-1-2-9-38-10-8-31-23-13-18(17-5-7-32-33-15-17)14-24-25(23)36-37-35-24/h3-5,7,11-15,30-31,34H,1-2,6,8-10,16H2,(H,35,36,37)
InChIKeyFJKUKDUMRVCCBH-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.91
Rot. Bonds12

About 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine

6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine (PubChem CID 171067453) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine.

Molecular Properties

Compound Name6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine
PubChem CID171067453
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine
SMILESFC(F)(F)c1ccc2[nH]c(CNCCCCOCCNc3cc(-c4ccnnc4)cc4n[nH]nc34)cc2c1
InChIInChI=1S/C26H27F3N8O/c27-26(28,29)20-3-4-22-19(11-20)12-21(34-22)16-30-6-1-2-9-38-10-8-31-23-13-18(17-5-7-32-33-15-17)14-24-25(23)36-37-35-24/h3-5,7,11-15,30-31,34H,1-2,6,8-10,16H2,(H,35,36,37)
InChIKeyFJKUKDUMRVCCBH-UHFFFAOYSA-N
XLogP4.91
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
CID 171067651
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066515
N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine
CID 171067467
[5-(trifluoromethyl)-1H-indol-2-yl]methanamine
CID 117195095
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
CID 171066880
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
N-methyl-3-[5-(trifluoromethyl)-1H-indol-2-yl]propan-1-amine
CID 117195108
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine
CID 171066734
N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067064

Frequently Asked Questions

What is the IUPAC name of 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine?
The IUPAC name of 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine (CID 171067453) is 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine.
What is the SMILES notation for 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine?
The canonical SMILES for 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine is FC(F)(F)c1ccc2[nH]c(CNCCCCOCCNc3cc(-c4ccnnc4)cc4n[nH]nc34)cc2c1.
What is the InChIKey of 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine?
The InChIKey is FJKUKDUMRVCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O/c27-26(28,29)20-3-4-22-19(11-20)12-21(34-22)16-30-6-1-2-9-38-10-8-31-23-13-18(17-5-7-32-33-15-17)14-24-25(23)36-37-35-24/h3-5,7,11-15,30-31,34H,1-2,6,8-10,16H2,(H,35,36,37).
What are the key properties of 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine?
6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine has a molecular weight of 524.55 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine is sourced from PubChem (CID 171067453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).