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

C24H24F5N5O3 — CID 171067091

IUPACN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
SMILESFc1cc(CNCCCCOCCNc2cc(-c3cocn3)cc3[nH]ncc23)cc(F)c1OC(F)(F)F
InChIInChI=1S/C24H24F5N5O3/c25-18-7-15(8-19(26)23(18)37-24(27,28)29)11-30-3-1-2-5-35-6-4-31-20-9-16(22-13-36-14-32-22)10-21-17(20)12-33-34-21/h7-10,12-14,30-31H,1-6,11H2,(H,33,34)
InChIKeyFFWAOJVIBLFVLF-UHFFFAOYSA-N
MW525.48 g/mol
LogP5.39
Rot. Bonds13

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

N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine (PubChem CID 171067091) has the molecular formula C24H24F5N5O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
PubChem CID171067091
Molecular FormulaC24H24F5N5O3
Molecular Weight525.48 g/mol
Exact Mass525.18
IUPAC NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
SMILESFc1cc(CNCCCCOCCNc2cc(-c3cocn3)cc3[nH]ncc23)cc(F)c1OC(F)(F)F
InChIInChI=1S/C24H24F5N5O3/c25-18-7-15(8-19(26)23(18)37-24(27,28)29)11-30-3-1-2-5-35-6-4-31-20-9-16(22-13-36-14-32-22)10-21-17(20)12-33-34-21/h7-10,12-14,30-31H,1-6,11H2,(H,33,34)
InChIKeyFFWAOJVIBLFVLF-UHFFFAOYSA-N
XLogP5.39
TPSA97.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine?
The IUPAC name of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine (CID 171067091) is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine.
What is the SMILES notation for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine?
The canonical SMILES for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine is Fc1cc(CNCCCCOCCNc2cc(-c3cocn3)cc3[nH]ncc23)cc(F)c1OC(F)(F)F.
What is the InChIKey of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine?
The InChIKey is FFWAOJVIBLFVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O3/c25-18-7-15(8-19(26)23(18)37-24(27,28)29)11-30-3-1-2-5-35-6-4-31-20-9-16(22-13-36-14-32-22)10-21-17(20)12-33-34-21/h7-10,12-14,30-31H,1-6,11H2,(H,33,34).
What are the key properties of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine?
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine has a molecular weight of 525.48 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine is sourced from PubChem (CID 171067091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).