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

C25H18F3N5O2 — CID 147096342

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

(3S)-1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 147096342) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is (3S)-1-(6-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
• PubChem CID: 147096342
• Molecular Formula: C25H18F3N5O2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.14
• IUPAC Name: (3S)-1-(6-pyridin-3-ylpyrimidin-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(-c2cccnc2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
• InChI: InChI=1S/C25H18F3N5O2/c1-14(7-23(34)21-10-20(30-13-31-21)15-3-2-6-29-12-15)19-11-24(35-33-19)22-9-16-8-17(25(26,27)28)4-5-18(16)32-22/h2-6,8,10-14H,7,9H2,1H3/t14-/m0/s1
• InChIKey: BJUOJXCBYOVEEK-AWEZNQCLSA-N
• XLogP: 5.60
• TPSA: 94.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 147096342) is (3S)-1-(6-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-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(-c2cccnc2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.

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

The InChIKey is BJUOJXCBYOVEEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-14(7-23(34)21-10-20(30-13-31-21)15-3-2-6-29-12-15)19-11-24(35-33-19)22-9-16-8-17(25(26,27)28)4-5-18(16)32-22/h2-6,8,10-14H,7,9H2,1H3/t14-/m0/s1.

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

(3S)-1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 477.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 147096342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).