2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C23H21F7N4O6 — CID 154889381

IUPAC2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(COCc1nc2ccc(F)cc2[nH]1)N1CCCC1c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN4O2.2C2HF3O2/c20-13-6-7-14-16(10-13)23-18(22-14)11-26-12-19(25)24-9-3-5-17(24)15-4-1-2-8-21-15;2*3-2(4,5)1(6)7/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,23);2*(H,6,7)
InChIKeyVJBRSECYENPPIR-UHFFFAOYSA-N
MW582.43 g/mol
LogP4.24
Rot. Bonds5

About 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889381) has the molecular formula C23H21F7N4O6 and a molecular weight of 582.43 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889381
Molecular FormulaC23H21F7N4O6
Molecular Weight582.43 g/mol
Exact Mass582.13
IUPAC Name2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(COCc1nc2ccc(F)cc2[nH]1)N1CCCC1c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN4O2.2C2HF3O2/c20-13-6-7-14-16(10-13)23-18(22-14)11-26-12-19(25)24-9-3-5-17(24)15-4-1-2-8-21-15;2*3-2(4,5)1(6)7/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,23);2*(H,6,7)
InChIKeyVJBRSECYENPPIR-UHFFFAOYSA-N
XLogP4.24
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956598
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956601
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3S)-3-propoxypiperidin-1-yl]ethanone
CID 125172798
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96576705
1-[3-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95868023
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
(5S)-2-[2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 95203926
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 70727782
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95894350
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(1-methylpiperidin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889287
2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 95721250

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 154889381) is 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(COCc1nc2ccc(F)cc2[nH]1)N1CCCC1c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VJBRSECYENPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2.2C2HF3O2/c20-13-6-7-14-16(10-13)23-18(22-14)11-26-12-19(25)24-9-3-5-17(24)15-4-1-2-8-21-15;2*3-2(4,5)1(6)7/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,23);2*(H,6,7).
What are the key properties of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).