(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

C27H26FN3O — CID 10202780

IUPAC(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccncc4)n32)cc1C
InChIInChI=1S/C27H26FN3O/c1-18-3-4-20(15-19(18)2)16-32-17-24-9-10-25-30-26(21-5-7-23(28)8-6-21)27(31(24)25)22-11-13-29-14-12-22/h3-8,11-15,24H,9-10,16-17H2,1-2H3/t24-/m0/s1
InChIKeyHUDPDGWHOPMFQC-DEOSSOPVSA-N
MW427.52 g/mol
LogP6.07
Rot. Bonds6

About (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (PubChem CID 10202780) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
PubChem CID10202780
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccncc4)n32)cc1C
InChIInChI=1S/C27H26FN3O/c1-18-3-4-20(15-19(18)2)16-32-17-24-9-10-25-30-26(21-5-7-23(28)8-6-21)27(31(24)25)22-11-13-29-14-12-22/h3-8,11-15,24H,9-10,16-17H2,1-2H3/t24-/m0/s1
InChIKeyHUDPDGWHOPMFQC-DEOSSOPVSA-N
XLogP6.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The IUPAC name of (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (CID 10202780) is (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is Cc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccncc4)n32)cc1C.
What is the InChIKey of (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The InChIKey is HUDPDGWHOPMFQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-18-3-4-20(15-19(18)2)16-32-17-24-9-10-25-30-26(21-5-7-23(28)8-6-21)27(31(24)25)22-11-13-29-14-12-22/h3-8,11-15,24H,9-10,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole has a molecular weight of 427.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 10202780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).