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

C25H21F4N3O — CID 118141782

IUPAC1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCC(C)(F)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CC2)cn1
InChIInChI=1S/C25H21F4N3O/c1-25(2,29)22-9-7-14(13-30-22)16-11-20-18(12-17(16)26)31-23-10-8-19(32(20)23)15-5-3-4-6-21(15)33-24(27)28/h3-7,9,11-13,19,24H,8,10H2,1-2H3
InChIKeySKECHNAEXGQEST-UHFFFAOYSA-N
MW455.46 g/mol
LogP6.58
Rot. Bonds5

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

1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118141782) has the molecular formula C25H21F4N3O and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118141782
Molecular FormulaC25H21F4N3O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCC(C)(F)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CC2)cn1
InChIInChI=1S/C25H21F4N3O/c1-25(2,29)22-9-7-14(13-30-22)16-11-20-18(12-17(16)26)31-23-10-8-19(32(20)23)15-5-3-4-6-21(15)33-24(27)28/h3-7,9,11-13,19,24H,8,10H2,1-2H3
InChIKeySKECHNAEXGQEST-UHFFFAOYSA-N
XLogP6.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118141782) is 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CC(C)(F)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CC2)cn1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is SKECHNAEXGQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O/c1-25(2,29)22-9-7-14(13-30-22)16-11-20-18(12-17(16)26)31-23-10-8-19(32(20)23)15-5-3-4-6-21(15)33-24(27)28/h3-7,9,11-13,19,24H,8,10H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 455.46 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).