1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C24H20F2N2OS — CID 139456229

IUPAC1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cc1
InChIInChI=1S/C24H20F2N2OS/c1-30-17-9-6-15(7-10-17)16-8-11-19-21(14-16)28-20(12-13-23(28)27-19)18-4-2-3-5-22(18)29-24(25)26/h2-11,14,20,24H,12-13H2,1H3
InChIKeyKFKIKHVODXENJS-UHFFFAOYSA-N
MW422.50 g/mol
LogP6.56
Rot. Bonds5

About 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 139456229) has the molecular formula C24H20F2N2OS and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID139456229
Molecular FormulaC24H20F2N2OS
Molecular Weight422.50 g/mol
Exact Mass422.13
IUPAC Name1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cc1
InChIInChI=1S/C24H20F2N2OS/c1-30-17-9-6-15(7-10-17)16-8-11-19-21(14-16)28-20(12-13-23(28)27-19)18-4-2-3-5-22(18)29-24(25)26/h2-11,14,20,24H,12-13H2,1H3
InChIKeyKFKIKHVODXENJS-UHFFFAOYSA-N
XLogP6.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
CID 139456570
methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 122632067
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
[4-[(1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 162595640
[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 139456336
(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671
(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 134387343
N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide
CID 174192419
(4R)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619836
4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619837
2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide
CID 166856180

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 139456229) is 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is KFKIKHVODXENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2OS/c1-30-17-9-6-15(7-10-17)16-8-11-19-21(14-16)28-20(12-13-23(28)27-19)18-4-2-3-5-22(18)29-24(25)26/h2-11,14,20,24H,12-13H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 422.50 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 139456229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).