[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol

C26H28F3N5O3 — CID 171067642

IUPAC[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESOCc1cc(CNCCCCOC2CN(c3cc(-c4cnoc4)cc4[nH]ncc34)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)21-6-17(5-18(7-21)15-35)10-30-3-1-2-4-36-22-13-34(14-22)25-9-19(20-11-32-37-16-20)8-24-23(25)12-31-33-24/h5-9,11-12,16,22,30,35H,1-4,10,13-15H2,(H,31,33)
InChIKeyMFCXXSAVZZKQAY-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.50
Rot. Bonds11

About [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol

[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol (PubChem CID 171067642) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
PubChem CID171067642
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESOCc1cc(CNCCCCOC2CN(c3cc(-c4cnoc4)cc4[nH]ncc34)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)21-6-17(5-18(7-21)15-35)10-30-3-1-2-4-36-22-13-34(14-22)25-9-19(20-11-32-37-16-20)8-24-23(25)12-31-33-24/h5-9,11-12,16,22,30,35H,1-4,10,13-15H2,(H,31,33)
InChIKeyMFCXXSAVZZKQAY-UHFFFAOYSA-N
XLogP4.50
TPSA99.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.50
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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Related Compounds

[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171066712
N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067468
[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
CID 171067793
2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171068069
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171066726
N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
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
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067404
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-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
CID 171067957
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol (CID 171067642) is [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol is OCc1cc(CNCCCCOC2CN(c3cc(-c4cnoc4)cc4[nH]ncc34)C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is MFCXXSAVZZKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c27-26(28,29)21-6-17(5-18(7-21)15-35)10-30-3-1-2-4-36-22-13-34(14-22)25-9-19(20-11-32-37-16-20)8-24-23(25)12-31-33-24/h5-9,11-12,16,22,30,35H,1-4,10,13-15H2,(H,31,33).
What are the key properties of [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol?
[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 515.54 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 171067642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).