(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine

C23H22FN3O — CID 59339729

IUPAC(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine
SMILESCC[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H22FN3O/c1-2-21(25)23(16-6-4-3-5-7-16)28-20-12-13-22-17(14-20)15-26-27(22)19-10-8-18(24)9-11-19/h3-15,21,23H,2,25H2,1H3/t21-,23+/m0/s1
InChIKeyHGQDRDVVICBYMC-JTHBVZDNSA-N
MW375.45 g/mol
LogP5.02
Rot. Bonds6

About (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine

(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine (PubChem CID 59339729) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine.

Molecular Properties

Compound Name(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine
PubChem CID59339729
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine
SMILESCC[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H22FN3O/c1-2-21(25)23(16-6-4-3-5-7-16)28-20-12-13-22-17(14-20)15-26-27(22)19-10-8-18(24)9-11-19/h3-15,21,23H,2,25H2,1H3/t21-,23+/m0/s1
InChIKeyHGQDRDVVICBYMC-JTHBVZDNSA-N
XLogP5.02
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine?
The IUPAC name of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine (CID 59339729) is (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine.
What is the SMILES notation for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine?
The canonical SMILES for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine is CC[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine?
The InChIKey is HGQDRDVVICBYMC-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-2-21(25)23(16-6-4-3-5-7-16)28-20-12-13-22-17(14-20)15-26-27(22)19-10-8-18(24)9-11-19/h3-15,21,23H,2,25H2,1H3/t21-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine?
(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine has a molecular weight of 375.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylbutan-2-amine is sourced from PubChem (CID 59339729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).