N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine

C24H27F3N6O3S — CID 171067064

IUPACN-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
SMILESCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O3S/c1-34-18-8-16(9-19(12-18)36-24(25,26)27)13-28-4-2-3-6-35-7-5-29-21-10-17(23-15-31-33-37-23)11-22-20(21)14-30-32-22/h8-12,14-15,28-29H,2-7,13H2,1H3,(H,30,32)
InChIKeyXKOABTPWRBGZSC-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.99
Rot. Bonds14

About N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine

N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine (PubChem CID 171067064) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
PubChem CID171067064
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC NameN-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
SMILESCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O3S/c1-34-18-8-16(9-19(12-18)36-24(25,26)27)13-28-4-2-3-6-35-7-5-29-21-10-17(23-15-31-33-37-23)11-22-20(21)14-30-32-22/h8-12,14-15,28-29H,2-7,13H2,1H3,(H,30,32)
InChIKeyXKOABTPWRBGZSC-UHFFFAOYSA-N
XLogP4.99
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067151
N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine
CID 171067316
2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171067103
2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol
CID 171066791
N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
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
N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine
CID 171066909
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
CID 171067017
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171066943

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?
The IUPAC name of N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine (CID 171067064) is N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine.
What is the SMILES notation for N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?
The canonical SMILES for N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine is COc1cc(CNCCCCOCCNc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?
The InChIKey is XKOABTPWRBGZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-34-18-8-16(9-19(12-18)36-24(25,26)27)13-28-4-2-3-6-35-7-5-29-21-10-17(23-15-31-33-37-23)11-22-20(21)14-30-32-22/h8-12,14-15,28-29H,2-7,13H2,1H3,(H,30,32).
What are the key properties of N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?
N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine has a molecular weight of 536.58 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine is sourced from PubChem (CID 171067064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).