(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

C42H38F2N12OS2 — CID 160766811

About (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (PubChem CID 160766811) has the molecular formula C42H38F2N12OS2 and a molecular weight of 828.98 g/mol. Its IUPAC name is (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

Molecular Properties

• Compound Name: (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
• PubChem CID: 160766811
• Molecular Formula: C42H38F2N12OS2
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.27
• IUPAC Name: (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
• SMILES: CS(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1
• InChI: InChI=1S/C21H19FN6OS.C21H19FN6S/c1-30(29)21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27;1-29-21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27/h2-5,8-11,13,16H,6-7,12H2,1H3;2-5,8-11,13,16H,6-7,12H2,1H3/t16-,30?;16-/m00/s1
• InChIKey: RYUBNHXVSKCFAO-OHXNPHQRSA-N
• XLogP: 7.52
• TPSA: 139.91 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?

The IUPAC name of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (CID 160766811) is (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

What is the SMILES notation for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?

The canonical SMILES for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is CS(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1.

What is the InChIKey of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?

The InChIKey is RYUBNHXVSKCFAO-OHXNPHQRSA-N. The full InChI is InChI=1S/C21H19FN6OS.C21H19FN6S/c1-30(29)21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27;1-29-21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27/h2-5,8-11,13,16H,6-7,12H2,1H3;2-5,8-11,13,16H,6-7,12H2,1H3/t16-,30?;16-/m00/s1.

What are the key properties of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?

(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole has a molecular weight of 828.98 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 160766811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).