(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C24H21F2N3O3S — CID 134374671

IUPAC(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILES[H]N=[S@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C24H21F2N3O3S/c1-33(27,31)16-9-6-14(7-10-16)15-8-11-18-20(12-15)29-19(13-21(30)23(29)28-18)17-4-2-3-5-22(17)32-24(25)26/h2-12,19,21,24,27,30H,13H2,1H3/t19-,21-,33-/m1/s1
InChIKeyDXAXRVDILSPYFR-LEUBFCFVSA-N
MW469.51 g/mol
LogP5.37
Rot. Bonds5

About (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 134374671) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID134374671
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILES[H]N=[S@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C24H21F2N3O3S/c1-33(27,31)16-9-6-14(7-10-16)15-8-11-18-20(12-15)29-19(13-21(30)23(29)28-18)17-4-2-3-5-22(17)32-24(25)26/h2-12,19,21,24,27,30H,13H2,1H3/t19-,21-,33-/m1/s1
InChIKeyDXAXRVDILSPYFR-LEUBFCFVSA-N
XLogP5.37
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 134374671) is (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is [H]N=[S@](C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@@H](c2ccccc2OC(F)F)C[C@H]4O)cc1.
What is the InChIKey of (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is DXAXRVDILSPYFR-LEUBFCFVSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-33(27,31)16-9-6-14(7-10-16)15-8-11-18-20(12-15)29-19(13-21(30)23(29)28-18)17-4-2-3-5-22(17)32-24(25)26/h2-12,19,21,24,27,30H,13H2,1H3/t19-,21-,33-/m1/s1.
What are the key properties of (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 469.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 134374671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).