difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C27H26F3N3O2 — CID 144859161

IUPACdifluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFC(F)Oc1ccccc1.Fc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)CCC3
InChIInChI=1S/C20H20FN3O.C7H6F2O/c21-16-11-18-19(24-7-1-2-20(24)23-18)10-15(16)14-3-4-17(22-12-14)13-5-8-25-9-6-13;8-7(9)10-6-4-2-1-3-5-6/h3-4,10-13H,1-2,5-9H2;1-5,7H
InChIKeyTZNLKZDWDLQRQB-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.37
Rot. Bonds4

About difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 144859161) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Namedifluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID144859161
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Namedifluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFC(F)Oc1ccccc1.Fc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)CCC3
InChIInChI=1S/C20H20FN3O.C7H6F2O/c21-16-11-18-19(24-7-1-2-20(24)23-18)10-15(16)14-3-4-17(22-12-14)13-5-8-25-9-6-13;8-7(9)10-6-4-2-1-3-5-6/h3-4,10-13H,1-2,5-9H2;1-5,7H
InChIKeyTZNLKZDWDLQRQB-UHFFFAOYSA-N
XLogP6.37
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 134374689
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 123243623
6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456237
5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-methylpyridine-2-carboxamide
CID 155131889
difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145244202
4-[5-[(1R)-1-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]morpholine
CID 139456654
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 139456336
4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
CID 139450340
difluoromethoxybenzene;1-(2-ethyl-3-methylcyclopropyl)-N-[5-fluoro-2-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]butan-1-imine
CID 145244238
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860
(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67392990

Frequently Asked Questions

What is the IUPAC name of difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 144859161) is difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is FC(F)Oc1ccccc1.Fc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)CCC3.
What is the InChIKey of difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is TZNLKZDWDLQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O.C7H6F2O/c21-16-11-18-19(24-7-1-2-20(24)23-18)10-15(16)14-3-4-17(22-12-14)13-5-8-25-9-6-13;8-7(9)10-6-4-2-1-3-5-6/h3-4,10-13H,1-2,5-9H2;1-5,7H.
What are the key properties of difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 481.52 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 144859161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).