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

C22H16F3N3O — CID 134374687

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1cccnc1)[C@H](c1ccccc1OC(F)F)CC3
InChIInChI=1S/C22H16F3N3O/c23-16-11-17-19(10-15(16)13-4-3-9-26-12-13)28-18(7-8-21(28)27-17)14-5-1-2-6-20(14)29-22(24)25/h1-6,9-12,18,22H,7-8H2/t18-/m0/s1
InChIKeyMFQMQOUCXVGGMD-SFHVURJKSA-N
MW395.38 g/mol
LogP5.37
Rot. Bonds4

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

(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 134374687) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID134374687
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1cccnc1)[C@H](c1ccccc1OC(F)F)CC3
InChIInChI=1S/C22H16F3N3O/c23-16-11-17-19(10-15(16)13-4-3-9-26-12-13)28-18(7-8-21(28)27-17)14-5-1-2-6-20(14)29-22(24)25/h1-6,9-12,18,22H,7-8H2/t18-/m0/s1
InChIKeyMFQMQOUCXVGGMD-SFHVURJKSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456229
6-fluoro-1-(2-methylphenyl)-7-(4-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123445846
(4R)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619836
4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619837
(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136962976
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136927864
tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 118156439
(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
methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 122632067

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 134374687) is (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2nc3n(c2cc1-c1cccnc1)[C@H](c1ccccc1OC(F)F)CC3.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is MFQMQOUCXVGGMD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-16-11-17-19(10-15(16)13-4-3-9-26-12-13)28-18(7-8-21(28)27-17)14-5-1-2-6-20(14)29-22(24)25/h1-6,9-12,18,22H,7-8H2/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 395.38 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 134374687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).