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

C23H19F2N3O2 — CID 123407731

IUPAC1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C23H19F2N3O2/c1-29-22-11-7-15(13-26-22)14-6-8-17-19(12-14)28-18(9-10-21(28)27-17)16-4-2-3-5-20(16)30-23(24)25/h2-8,11-13,18,23H,9-10H2,1H3
InChIKeyGGPBHJLLAKYQBV-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.24
Rot. Bonds5

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

1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 123407731) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID123407731
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C23H19F2N3O2/c1-29-22-11-7-15(13-26-22)14-6-8-17-19(12-14)28-18(9-10-21(28)27-17)16-4-2-3-5-20(16)30-23(24)25/h2-8,11-13,18,23H,9-10H2,1H3
InChIKeyGGPBHJLLAKYQBV-UHFFFAOYSA-N
XLogP5.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 123407731) is 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is COc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is GGPBHJLLAKYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c1-29-22-11-7-15(13-26-22)14-6-8-17-19(12-14)28-18(9-10-21(28)27-17)16-4-2-3-5-20(16)30-23(24)25/h2-8,11-13,18,23H,9-10H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 407.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 123407731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).