[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol

C22H28F2N4O2 — CID 138538236

IUPAC[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(O)NCCN(C)C)cc21
InChIInChI=1S/C22H28F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14,22,25,29H,7-8,13H2,1-4H3
InChIKeyJYUVZXIMJASTNU-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.90
Rot. Bonds9

About [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol

[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol (PubChem CID 138538236) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol.

Molecular Properties

Compound Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol
PubChem CID138538236
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(O)NCCN(C)C)cc21
InChIInChI=1S/C22H28F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14,22,25,29H,7-8,13H2,1-4H3
InChIKeyJYUVZXIMJASTNU-UHFFFAOYSA-N
XLogP3.90
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol?
The IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol (CID 138538236) is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol.
What is the SMILES notation for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol?
The canonical SMILES for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(O)NCCN(C)C)cc21.
What is the InChIKey of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol?
The InChIKey is JYUVZXIMJASTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14,22,25,29H,7-8,13H2,1-4H3.
What are the key properties of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol?
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol has a molecular weight of 418.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]-[2-(dimethylamino)ethylamino]methanol is sourced from PubChem (CID 138538236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).