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

C27H24F3N3O2 — CID 118156519

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3
InChIInChI=1S/C27H24F3N3O2/c28-20-14-22-24(13-19(20)17-5-6-21(31-15-17)16-9-11-34-12-10-16)33-23(7-8-26(33)32-22)18-3-1-2-4-25(18)35-27(29)30/h1-6,13-16,23,27H,7-12H2/t23-/m1/s1
InChIKeyDJQGDBHMPNDFID-HSZRJFAPSA-N
MW479.50 g/mol
LogP6.27
Rot. Bonds5

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

(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156519) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156519
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3
InChIInChI=1S/C27H24F3N3O2/c28-20-14-22-24(13-19(20)17-5-6-21(31-15-17)16-9-11-34-12-10-16)33-23(7-8-26(33)32-22)18-3-1-2-4-25(18)35-27(29)30/h1-6,13-16,23,27H,7-12H2/t23-/m1/s1
InChIKeyDJQGDBHMPNDFID-HSZRJFAPSA-N
XLogP6.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156519) is (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2nc3n(c2cc1-c1ccc(C2CCOCC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is DJQGDBHMPNDFID-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-20-14-22-24(13-19(20)17-5-6-21(31-15-17)16-9-11-34-12-10-16)33-23(7-8-26(33)32-22)18-3-1-2-4-25(18)35-27(29)30/h1-6,13-16,23,27H,7-12H2/t23-/m1/s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 479.50 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).