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

C19H13BrClF3N2O3 — CID 122619860

IUPAC2-[(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
SMILESO=C(O)C[C@@H]1C[C@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C19H13BrClF3N2O3/c20-9-6-13-12(7-11(9)22)25-18-8(5-16(27)28)4-14(26(13)18)17-10(21)2-1-3-15(17)29-19(23)24/h1-3,6-8,14,19H,4-5H2,(H,27,28)/t8-,14+/m0/s1
InChIKeyVHZWLTOGAHXSDN-RMLUDKJBSA-N
MW489.68 g/mol
LogP5.74
Rot. Bonds5

About 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

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 (PubChem CID 122619860) has the molecular formula C19H13BrClF3N2O3 and a molecular weight of 489.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122619860
Molecular FormulaC19H13BrClF3N2O3
Molecular Weight489.68 g/mol
Exact Mass487.98
IUPAC Name2-[(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
SMILESO=C(O)C[C@@H]1C[C@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C19H13BrClF3N2O3/c20-9-6-13-12(7-11(9)22)25-18-8(5-16(27)28)4-14(26(13)18)17-10(21)2-1-3-15(17)29-19(23)24/h1-3,6-8,14,19H,4-5H2,(H,27,28)/t8-,14+/m0/s1
InChIKeyVHZWLTOGAHXSDN-RMLUDKJBSA-N
XLogP5.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131979048
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
1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131964215
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083
(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156374
(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138549282
(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
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 145054465
(1S,11S)-5-chloro-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 140815188
ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate
CID 140815190
(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 140815182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@@H]1C[C@H](c2c(Cl)cccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12.
What is the InChIKey of 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?
The InChIKey is VHZWLTOGAHXSDN-RMLUDKJBSA-N. The full InChI is InChI=1S/C19H13BrClF3N2O3/c20-9-6-13-12(7-11(9)22)25-18-8(5-16(27)28)4-14(26(13)18)17-10(21)2-1-3-15(17)29-19(23)24/h1-3,6-8,14,19H,4-5H2,(H,27,28)/t8-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.68 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122619860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).