4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole

C16H19FN6O — CID 128977967

IUPAC4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(c2nc3c(F)cccc3n2C)C1
InChIInChI=1S/C16H19FN6O/c1-21-9-18-20-15(21)13-7-10(24-3)8-23(13)16-19-14-11(17)5-4-6-12(14)22(16)2/h4-6,9-10,13H,7-8H2,1-3H3/t10-,13+/m1/s1
InChIKeyAQAUKTLCMOTDJG-MFKMUULPSA-N
MW330.37 g/mol
LogP1.81
Rot. Bonds3

About 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole

4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole (PubChem CID 128977967) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole
PubChem CID128977967
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(c2nc3c(F)cccc3n2C)C1
InChIInChI=1S/C16H19FN6O/c1-21-9-18-20-15(21)13-7-10(24-3)8-23(13)16-19-14-11(17)5-4-6-12(14)22(16)2/h4-6,9-10,13H,7-8H2,1-3H3/t10-,13+/m1/s1
InChIKeyAQAUKTLCMOTDJG-MFKMUULPSA-N
XLogP1.81
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole?
The IUPAC name of 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole (CID 128977967) is 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole.
What is the SMILES notation for 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole?
The canonical SMILES for 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole is CO[C@@H]1C[C@@H](c2nncn2C)N(c2nc3c(F)cccc3n2C)C1.
What is the InChIKey of 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole?
The InChIKey is AQAUKTLCMOTDJG-MFKMUULPSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-21-9-18-20-15(21)13-7-10(24-3)8-23(13)16-19-14-11(17)5-4-6-12(14)22(16)2/h4-6,9-10,13H,7-8H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole?
4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole has a molecular weight of 330.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-methylbenzimidazole is sourced from PubChem (CID 128977967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).