(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C25H17F4N5O2 — CID 157174002

About (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 157174002) has the molecular formula C25H17F4N5O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
• PubChem CID: 157174002
• Molecular Formula: C25H17F4N5O2
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.13
• IUPAC Name: (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
• InChI: InChI=1S/C25H17F4N5O2/c1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21/h2-6,8,10-13H,7,9H2,1H3/t13-/m0/s1
• InChIKey: XTENOONJYVUYMU-ZDUSSCGKSA-N
• XLogP: 5.74
• TPSA: 94.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The IUPAC name of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 157174002) is (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

What is the SMILES notation for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The canonical SMILES for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.

What is the InChIKey of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The InChIKey is XTENOONJYVUYMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H17F4N5O2/c1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21/h2-6,8,10-13H,7,9H2,1H3/t13-/m0/s1.

What are the key properties of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 495.44 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 157174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).