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

C23H19F2N3O2 — CID 118156508

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@H](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/t18-/m0/s1
InChIKeyGGPBHJLLAKYQBV-SFHVURJKSA-N
MW407.42 g/mol
LogP5.24
Rot. Bonds5

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

(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156508) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156508
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)[C@H](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/t18-/m0/s1
InChIKeyGGPBHJLLAKYQBV-SFHVURJKSA-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 (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156508) is (1S)-1-[2-(difluoromethoxy)phenyl]-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]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is COc1ccc(-c2ccc3nc4n(c3c2)[C@H](c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is GGPBHJLLAKYQBV-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1S)-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 (1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).