(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole

C20H18BrF3N2 — CID 139541161

IUPAC(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
SMILESC[C@@H]1CCC(c2ccccc2CC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C20H18BrF3N2/c1-11-6-7-14(13-5-3-2-4-12(13)8-17(23)24)20-19(11)25-18-9-16(22)15(21)10-26(18)20/h2-5,9-11,14,17H,6-8H2,1H3/t11-,14?/m1/s1
InChIKeyXUQJIVHOBBKAMX-YNODCEANSA-N
MW423.28 g/mol
LogP6.07
Rot. Bonds3

About (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole

(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole (PubChem CID 139541161) has the molecular formula C20H18BrF3N2 and a molecular weight of 423.28 g/mol. Its IUPAC name is (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
PubChem CID139541161
Molecular FormulaC20H18BrF3N2
Molecular Weight423.28 g/mol
Exact Mass422.06
IUPAC Name(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
SMILESC[C@@H]1CCC(c2ccccc2CC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C20H18BrF3N2/c1-11-6-7-14(13-5-3-2-4-12(13)8-17(23)24)20-19(11)25-18-9-16(22)15(21)10-26(18)20/h2-5,9-11,14,17H,6-8H2,1H3/t11-,14?/m1/s1
InChIKeyXUQJIVHOBBKAMX-YNODCEANSA-N
XLogP6.07
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole?
The IUPAC name of (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole (CID 139541161) is (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole.
What is the SMILES notation for (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole?
The canonical SMILES for (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole is C[C@@H]1CCC(c2ccccc2CC(F)F)c2c1nc1cc(F)c(Br)cn21.
What is the InChIKey of (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole?
The InChIKey is XUQJIVHOBBKAMX-YNODCEANSA-N. The full InChI is InChI=1S/C20H18BrF3N2/c1-11-6-7-14(13-5-3-2-4-12(13)8-17(23)24)20-19(11)25-18-9-16(22)15(21)10-26(18)20/h2-5,9-11,14,17H,6-8H2,1H3/t11-,14?/m1/s1.
What are the key properties of (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole?
(6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole has a molecular weight of 423.28 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-bromo-9-[2-(2,2-difluoroethyl)phenyl]-3-fluoro-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 139541161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).