[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

C24H20ClF2N3O2S — CID 162595640

IUPAC[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
SMILES[H]N=[S@@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)CC4)cc1
InChIInChI=1S/C24H20ClF2N3O2S/c1-33(28,31)17-6-2-14(3-7-17)15-4-8-19-21(12-15)30-20(9-11-23(30)29-19)18-13-16(25)5-10-22(18)32-24(26)27/h2-8,10,12-13,20,24,28H,9,11H2,1H3/t20-,33+/m1/s1
InChIKeyJYTWRNFOTKNNEX-BPJXYHRLSA-N
MW487.96 g/mol
LogP6.53
Rot. Bonds5

About [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

[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 (PubChem CID 162595640) has the molecular formula C24H20ClF2N3O2S and a molecular weight of 487.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162595640
Molecular FormulaC24H20ClF2N3O2S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name[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
SMILES[H]N=[S@@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)CC4)cc1
InChIInChI=1S/C24H20ClF2N3O2S/c1-33(28,31)17-6-2-14(3-7-17)15-4-8-19-21(12-15)30-20(9-11-23(30)29-19)18-13-16(25)5-10-22(18)32-24(26)27/h2-8,10,12-13,20,24,28H,9,11H2,1H3/t20-,33+/m1/s1
InChIKeyJYTWRNFOTKNNEX-BPJXYHRLSA-N
XLogP6.53
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456229
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671
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
(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
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
4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
CID 139456570
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
7-(5-methylsulfonyl-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122622360
(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153638
tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 118156439
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136962976

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]N=[S@@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)CC4)cc1.
What is the InChIKey of [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?
The InChIKey is JYTWRNFOTKNNEX-BPJXYHRLSA-N. The full InChI is InChI=1S/C24H20ClF2N3O2S/c1-33(28,31)17-6-2-14(3-7-17)15-4-8-19-21(12-15)30-20(9-11-23(30)29-19)18-13-16(25)5-10-22(18)32-24(26)27/h2-8,10,12-13,20,24,28H,9,11H2,1H3/t20-,33+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 487.96 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162595640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).