(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

C27H26FN3O3S — CID 59641053

IUPAC(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCOc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(S(C)=O)c4)n32)cc1
InChIInChI=1S/C27H26FN3O3S/c1-33-23-10-3-18(4-11-23)16-34-17-22-9-12-24-30-26(19-5-7-21(28)8-6-19)27(31(22)24)20-13-14-29-25(15-20)35(2)32/h3-8,10-11,13-15,22H,9,12,16-17H2,1-2H3/t22-,35?/m0/s1
InChIKeyVHDLOBXZQBFEMQ-DAJKIOHCSA-N
MW491.59 g/mol
LogP5.20
Rot. Bonds8

About (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (PubChem CID 59641053) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
PubChem CID59641053
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCOc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(S(C)=O)c4)n32)cc1
InChIInChI=1S/C27H26FN3O3S/c1-33-23-10-3-18(4-11-23)16-34-17-22-9-12-24-30-26(19-5-7-21(28)8-6-19)27(31(22)24)20-13-14-29-25(15-20)35(2)32/h3-8,10-11,13-15,22H,9,12,16-17H2,1-2H3/t22-,35?/m0/s1
InChIKeyVHDLOBXZQBFEMQ-DAJKIOHCSA-N
XLogP5.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The IUPAC name of (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (CID 59641053) is (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(S(C)=O)c4)n32)cc1.
What is the InChIKey of (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The InChIKey is VHDLOBXZQBFEMQ-DAJKIOHCSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-33-23-10-3-18(4-11-23)16-34-17-22-9-12-24-30-26(19-5-7-21(28)8-6-19)27(31(22)24)20-13-14-29-25(15-20)35(2)32/h3-8,10-11,13-15,22H,9,12,16-17H2,1-2H3/t22-,35?/m0/s1.
What are the key properties of (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
(5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole has a molecular weight of 491.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfinyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 59641053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).