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

C24H28FN7O2 — CID 171067793

IUPAC[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
SMILESOCc1cc(F)cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)c1
InChIInChI=1S/C24H28FN7O2/c25-19-6-17(5-18(7-19)14-33)10-26-3-1-2-4-34-21-12-31(13-21)24-9-20(32-15-28-29-16-32)8-23-22(24)11-27-30-23/h5-9,11,15-16,21,26,33H,1-4,10,12-14H2,(H,27,30)
InChIKeyZTADWSAYUDBTAR-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.55
Rot. Bonds11

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

[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol (PubChem CID 171067793) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
PubChem CID171067793
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
SMILESOCc1cc(F)cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)c1
InChIInChI=1S/C24H28FN7O2/c25-19-6-17(5-18(7-19)14-33)10-26-3-1-2-4-34-21-12-31(13-21)24-9-20(32-15-28-29-16-32)8-23-22(24)11-27-30-23/h5-9,11,15-16,21,26,33H,1-4,10,12-14H2,(H,27,30)
InChIKeyZTADWSAYUDBTAR-UHFFFAOYSA-N
XLogP2.55
TPSA104.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067404
[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171067642
2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol
CID 171066904
2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171066822
1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
CID 171066772
N'-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]heptane-1,7-diamine
CID 171067030
N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
CID 171067957
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-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171066712
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
7-amino-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]heptanamide
CID 171067636

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol?
The IUPAC name of [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) is [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol.
What is the SMILES notation for [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol?
The canonical SMILES for [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol is OCc1cc(F)cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)c1.
What is the InChIKey of [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol?
The InChIKey is ZTADWSAYUDBTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c25-19-6-17(5-18(7-19)14-33)10-26-3-1-2-4-34-21-12-31(13-21)24-9-20(32-15-28-29-16-32)8-23-22(24)11-27-30-23/h5-9,11,15-16,21,26,33H,1-4,10,12-14H2,(H,27,30).
What are the key properties of [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol?
[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol has a molecular weight of 465.53 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol is sourced from PubChem (CID 171067793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).