1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine

C18H21F3N4S — CID 152897643

IUPAC1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine
SMILESNCCCCn1nc(NC2=CCCC=CS2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H21F3N4S/c19-18(20,21)13-7-8-15-14(12-13)17(24-25(15)10-4-3-9-22)23-16-6-2-1-5-11-26-16/h5-8,11-12H,1-4,9-10,22H2,(H,23,24)
InChIKeyUERWNAVJAKPBBV-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.09
Rot. Bonds6

About 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine

1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine (PubChem CID 152897643) has the molecular formula C18H21F3N4S and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound Name1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine
PubChem CID152897643
Molecular FormulaC18H21F3N4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine
SMILESNCCCCn1nc(NC2=CCCC=CS2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H21F3N4S/c19-18(20,21)13-7-8-15-14(12-13)17(24-25(15)10-4-3-9-22)23-16-6-2-1-5-11-26-16/h5-8,11-12H,1-4,9-10,22H2,(H,23,24)
InChIKeyUERWNAVJAKPBBV-UHFFFAOYSA-N
XLogP5.09
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(dimethylamino)propyl]-5-(trifluoromethyl)indazol-3-yl]-1,3-thiazol-2-amine
CID 25052208
N-[1-ethyl-5-(trifluoromethyl)indazol-3-yl]-1,3-thiazol-2-amine
CID 58990910
1-butyl-3-phenyl-5-(trifluoromethyl)indazole
CID 69431115
2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione
CID 67487141
3-[1-ethyl-5-(trifluoromethyl)indol-3-yl]propan-1-amine
CID 117120954
N-(azetidin-3-yl)-2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 86660183
2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione
CID 58990886
2-[3-iodo-5-(trifluoromethyl)indazol-1-yl]acetic acid
CID 71223421
3-ethyl-2-methyl-6-(trifluoromethyl)indazole
CID 59514322
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazole-3-carbohydrazide
CID 11523569
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]butan-1-amine
CID 81456011

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine (CID 152897643) is 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine is NCCCCn1nc(NC2=CCCC=CS2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is UERWNAVJAKPBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4S/c19-18(20,21)13-7-8-15-14(12-13)17(24-25(15)10-4-3-9-22)23-16-6-2-1-5-11-26-16/h5-8,11-12H,1-4,9-10,22H2,(H,23,24).
What are the key properties of 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine?
1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 382.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-N-(4,5-dihydrothiepin-2-yl)-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 152897643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).