ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

C28H37F4N5O3S — CID 145136521

About ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (PubChem CID 145136521) has the molecular formula C28H37F4N5O3S and a molecular weight of 599.70 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

Molecular Properties

• Compound Name: ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
• PubChem CID: 145136521
• Molecular Formula: C28H37F4N5O3S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.26
• IUPAC Name: ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
• SMILES: CC.CC.CC1CCC(C)N1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1O
• InChI: InChI=1S/C12H9F3N4O2.C12H16FNOS.2C2H6/c13-12(14,15)11-18-3-8(4-19-11)9-1-7(2-16-6-20)10(21)5-17-9;1-9-3-4-10(2)14(9)16(15)12-7-5-11(13)6-8-12;2*1-2/h1,3-6,21H,2H2,(H,16,20);5-10H,3-4H2,1-2H3;2*1-2H3
• InChIKey: ARLOMIHXPQJDLI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The IUPAC name of ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (CID 145136521) is ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

What is the SMILES notation for ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The canonical SMILES for ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is CC.CC.CC1CCC(C)N1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1O.

What is the InChIKey of ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The InChIKey is ARLOMIHXPQJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2.C12H16FNOS.2C2H6/c13-12(14,15)11-18-3-8(4-19-11)9-1-7(2-16-6-20)10(21)5-17-9;1-9-3-4-10(2)14(9)16(15)12-7-5-11(13)6-8-12;2*1-2/h1,3-6,21H,2H2,(H,16,20);5-10H,3-4H2,1-2H3;2*1-2H3.

What are the key properties of ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide has a molecular weight of 599.70 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(4-fluorophenyl)sulfinyl-2,5-dimethylpyrrolidine;N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is sourced from PubChem (CID 145136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).