(5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol

C44H42F2N8O3S2 — CID 159514185

About (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol

(5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol (PubChem CID 159514185) has the molecular formula C44H42F2N8O3S2 and a molecular weight of 833.00 g/mol. Its IUPAC name is (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol.

Molecular Properties

• Compound Name: (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol
• PubChem CID: 159514185
• Molecular Formula: C44H42F2N8O3S2
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.28
• IUPAC Name: (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol
• SMILES: COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(SC)n4)n32)cc1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](CO)CC3)n1
• InChI: InChI=1S/C26H25FN4O2S.C18H17FN4OS/c1-32-21-10-3-17(4-11-21)15-33-16-20-9-12-23-30-24(18-5-7-19(27)8-6-18)25(31(20)23)22-13-14-28-26(29-22)34-2;1-25-18-20-9-8-14(21-18)17-16(11-2-4-12(19)5-3-11)22-15-7-6-13(10-24)23(15)17/h3-8,10-11,13-14,20H,9,12,15-16H2,1-2H3;2-5,8-9,13,24H,6-7,10H2,1H3/t20-;13-/m11/s1
• InChIKey: MAYWPQBVUTUNEN-FCRIDUQTSA-N
• XLogP: 8.93
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol (CID 159514185) is (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol.

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

The canonical SMILES for (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol is COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(SC)n4)n32)cc1.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](CO)CC3)n1.

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

The InChIKey is MAYWPQBVUTUNEN-FCRIDUQTSA-N. The full InChI is InChI=1S/C26H25FN4O2S.C18H17FN4OS/c1-32-21-10-3-17(4-11-21)15-33-16-20-9-12-23-30-24(18-5-7-19(27)8-6-18)25(31(20)23)22-13-14-28-26(29-22)34-2;1-25-18-20-9-8-14(21-18)17-16(11-2-4-12(19)5-3-11)22-15-7-6-13(10-24)23(15)17/h3-8,10-11,13-14,20H,9,12,15-16H2,1-2H3;2-5,8-9,13,24H,6-7,10H2,1H3/t20-;13-/m11/s1.

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

(5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol has a molecular weight of 833.00 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol is sourced from PubChem (CID 159514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).