(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol

C26H34FN3O2 — CID 93223015

IUPAC(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
SMILESCCCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3/t22-/m1/s1
InChIKeyFXHGPKRJIYKFNK-JOCHJYFZSA-N
MW439.58 g/mol
LogP5.78
Rot. Bonds11

About (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol

(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol (PubChem CID 93223015) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
PubChem CID93223015
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
SMILESCCCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3/t22-/m1/s1
InChIKeyFXHGPKRJIYKFNK-JOCHJYFZSA-N
XLogP5.78
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The IUPAC name of (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol (CID 93223015) is (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The canonical SMILES for (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol is CCCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C.
What is the InChIKey of (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The InChIKey is FXHGPKRJIYKFNK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol has a molecular weight of 439.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol is sourced from PubChem (CID 93223015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).