(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C18H14BrF3N2O2 — CID 118156374

IUPAC(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C18H14BrF3N2O2/c1-25-16-8-13(9-4-2-3-5-15(9)26-18(21)22)24-14-6-10(19)11(20)7-12(14)23-17(16)24/h2-7,13,16,18H,8H2,1H3/t13-,16-/m1/s1
InChIKeyWNEVHNPOUCARED-CZUORRHYSA-N
MW427.22 g/mol
LogP5.22
Rot. Bonds4

About (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156374) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156374
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C18H14BrF3N2O2/c1-25-16-8-13(9-4-2-3-5-15(9)26-18(21)22)24-14-6-10(19)11(20)7-12(14)23-17(16)24/h2-7,13,16,18H,8H2,1H3/t13-,16-/m1/s1
InChIKeyWNEVHNPOUCARED-CZUORRHYSA-N
XLogP5.22
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083
(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
CID 135285963
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol
CID 118156353
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351
2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
CID 145244192
(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
2-[(1R,3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 122619860
(3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-3,8-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141753
(3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122619879
(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156611
2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 139450324

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156374) is (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12.
What is the InChIKey of (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is WNEVHNPOUCARED-CZUORRHYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c1-25-16-8-13(9-4-2-3-5-15(9)26-18(21)22)24-14-6-10(19)11(20)7-12(14)23-17(16)24/h2-7,13,16,18H,8H2,1H3/t13-,16-/m1/s1.
What are the key properties of (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 427.22 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).