(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C17H11BrClF3N2O2 — CID 175999013

IUPAC(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@@H]1C[C@@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C17H11BrClF3N2O2/c18-7-4-11-10(5-9(7)20)23-16-13(25)6-12(24(11)16)15-8(19)2-1-3-14(15)26-17(21)22/h1-5,12-13,17,25H,6H2/t12-,13+/m0/s1
InChIKeyPRYRSUFVAUUBRL-QWHCGFSZSA-N
MW447.64 g/mol
LogP5.22
Rot. Bonds3

About (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 175999013) has the molecular formula C17H11BrClF3N2O2 and a molecular weight of 447.64 g/mol. Its IUPAC name is (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID175999013
Molecular FormulaC17H11BrClF3N2O2
Molecular Weight447.64 g/mol
Exact Mass445.96
IUPAC Name(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@@H]1C[C@@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C17H11BrClF3N2O2/c18-7-4-11-10(5-9(7)20)23-16-13(25)6-12(24(11)16)15-8(19)2-1-3-14(15)26-17(21)22/h1-5,12-13,17,25H,6H2/t12-,13+/m0/s1
InChIKeyPRYRSUFVAUUBRL-QWHCGFSZSA-N
XLogP5.22
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (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) is (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is O[C@@H]1C[C@@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12.
What is the InChIKey of (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is PRYRSUFVAUUBRL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O2/c18-7-4-11-10(5-9(7)20)23-16-13(25)6-12(24(11)16)15-8(19)2-1-3-14(15)26-17(21)22/h1-5,12-13,17,25H,6H2/t12-,13+/m0/s1.
What are the key properties of (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 447.64 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 175999013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).