(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine

C23H22FN3O2 — CID 67349588

IUPAC(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
SMILESCC(C)Oc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
InChIInChI=1S/C23H22FN3O2/c1-15(2)29-19-10-8-17(9-11-19)23(14-28-22(25)27-23)18-6-3-5-16(13-18)20-7-4-12-26-21(20)24/h3-13,15H,14H2,1-2H3,(H2,25,27)/t23-/m0/s1
InChIKeyMZVHAUXOAGMXGW-QHCPKHFHSA-N
MW391.45 g/mol
LogP4.26
Rot. Bonds5

About (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine

(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine (PubChem CID 67349588) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
PubChem CID67349588
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
SMILESCC(C)Oc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
InChIInChI=1S/C23H22FN3O2/c1-15(2)29-19-10-8-17(9-11-19)23(14-28-22(25)27-23)18-6-3-5-16(13-18)20-7-4-12-26-21(20)24/h3-13,15H,14H2,1-2H3,(H2,25,27)/t23-/m0/s1
InChIKeyMZVHAUXOAGMXGW-QHCPKHFHSA-N
XLogP4.26
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine (CID 67349588) is (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine is CC(C)Oc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1.
What is the InChIKey of (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine?
The InChIKey is MZVHAUXOAGMXGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-15(2)29-19-10-8-17(9-11-19)23(14-28-22(25)27-23)18-6-3-5-16(13-18)20-7-4-12-26-21(20)24/h3-13,15H,14H2,1-2H3,(H2,25,27)/t23-/m0/s1.
What are the key properties of (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine?
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine has a molecular weight of 391.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67349588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).