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

C23H18F3N3O2 — CID 134374702

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OC(F)F)CC2)cn1
InChIInChI=1S/C23H18F3N3O2/c1-30-22-9-6-13(12-27-22)15-10-19-17(11-16(15)24)28-21-8-7-18(29(19)21)14-4-2-3-5-20(14)31-23(25)26/h2-6,9-12,18,23H,7-8H2,1H3/t18-/m0/s1
InChIKeyXJFKMLWDLPYZGY-SFHVURJKSA-N
MW425.41 g/mol
LogP5.38
Rot. Bonds5

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

(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 134374702) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID134374702
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OC(F)F)CC2)cn1
InChIInChI=1S/C23H18F3N3O2/c1-30-22-9-6-13(12-27-22)15-10-19-17(11-16(15)24)28-21-8-7-18(29(19)21)14-4-2-3-5-20(14)31-23(25)26/h2-6,9-12,18,23H,7-8H2,1H3/t18-/m0/s1
InChIKeyXJFKMLWDLPYZGY-SFHVURJKSA-N
XLogP5.38
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 134374702) is (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is COc1ccc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OC(F)F)CC2)cn1.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is XJFKMLWDLPYZGY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-30-22-9-6-13(12-27-22)15-10-19-17(11-16(15)24)28-21-8-7-18(29(19)21)14-4-2-3-5-20(14)31-23(25)26/h2-6,9-12,18,23H,7-8H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 425.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 134374702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).