(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C22H15F4N3O — CID 118156437

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cncc(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C22H15F4N3O/c23-13-7-12(10-27-11-13)15-8-19-17(9-16(15)24)28-21-6-5-18(29(19)21)14-3-1-2-4-20(14)30-22(25)26/h1-4,7-11,18,22H,5-6H2/t18-/m1/s1
InChIKeyZVGVYTXQQBCDDM-GOSISDBHSA-N
MW413.37 g/mol
LogP5.51
Rot. Bonds4

About (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156437) has the molecular formula C22H15F4N3O and a molecular weight of 413.37 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156437
Molecular FormulaC22H15F4N3O
Molecular Weight413.37 g/mol
Exact Mass413.12
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cncc(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C22H15F4N3O/c23-13-7-12(10-27-11-13)15-8-19-17(9-16(15)24)28-21-6-5-18(29(19)21)14-3-1-2-4-20(14)30-22(25)26/h1-4,7-11,18,22H,5-6H2/t18-/m1/s1
InChIKeyZVGVYTXQQBCDDM-GOSISDBHSA-N
XLogP5.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156437) is (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cncc(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is ZVGVYTXQQBCDDM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H15F4N3O/c23-13-7-12(10-27-11-13)15-8-19-17(9-16(15)24)28-21-6-5-18(29(19)21)14-3-1-2-4-20(14)30-22(25)26/h1-4,7-11,18,22H,5-6H2/t18-/m1/s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 413.37 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoro-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).