(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C24H20F3N3O — CID 118156553

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCc1cnc(C)c(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C24H20F3N3O/c1-13-9-16(14(2)28-12-13)17-10-21-19(11-18(17)25)29-23-8-7-20(30(21)23)15-5-3-4-6-22(15)31-24(26)27/h3-6,9-12,20,24H,7-8H2,1-2H3/t20-/m1/s1
InChIKeyKRKIBCOIQOFVGB-HXUWFJFHSA-N
MW423.44 g/mol
LogP5.99
Rot. Bonds4

About (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156553) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156553
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCc1cnc(C)c(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C24H20F3N3O/c1-13-9-16(14(2)28-12-13)17-10-21-19(11-18(17)25)29-23-8-7-20(30(21)23)15-5-3-4-6-22(15)31-24(26)27/h3-6,9-12,20,24H,7-8H2,1-2H3/t20-/m1/s1
InChIKeyKRKIBCOIQOFVGB-HXUWFJFHSA-N
XLogP5.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156553) is (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Cc1cnc(C)c(-c2cc3c(cc2F)nc2n3[C@@H](c3ccccc3OC(F)F)CC2)c1.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is KRKIBCOIQOFVGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-13-9-16(14(2)28-12-13)17-10-21-19(11-18(17)25)29-23-8-7-20(30(21)23)15-5-3-4-6-22(15)31-24(26)27/h3-6,9-12,20,24H,7-8H2,1-2H3/t20-/m1/s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 423.44 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethyl-3-pyridinyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).