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

C24H19F3N4O3 — CID 157227121

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

(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 157227121) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• PubChem CID: 157227121
• Molecular Formula: C24H19F3N4O3
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.14
• IUPAC Name: (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C24H19F3N4O3/c1-14(8-22(33)21-11-17(28-13-29-21)4-2-3-7-32)23-12-20(31-34-23)19-10-15-9-16(24(25,26)27)5-6-18(15)30-19/h5-6,9,11-14,32H,3,7-8,10H2,1H3/t14-/m0/s1
• InChIKey: ATRBBWGUSHYOIJ-AWEZNQCLSA-N
• XLogP: 4.27
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 157227121) is (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

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

The canonical SMILES for (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.

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

The InChIKey is ATRBBWGUSHYOIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-14(8-22(33)21-11-17(28-13-29-21)4-2-3-7-32)23-12-20(31-34-23)19-10-15-9-16(24(25,26)27)5-6-18(15)30-19/h5-6,9,11-14,32H,3,7-8,10H2,1H3/t14-/m0/s1.

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

(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 468.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 157227121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).