[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

C23H23FN6O — CID 42289532

IUPAC[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H23FN6O/c24-17-10-11-18-19(14-17)26-22(25-18)21-9-5-13-30(21)23(31)20-15-29(28-27-20)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,21H,4-5,8-9,12-13H2,(H,25,26)/t21-/m0/s1
InChIKeyPLOKJFGRMHEJKG-NRFANRHFSA-N
MW418.48 g/mol
LogP3.90
Rot. Bonds6

About [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (PubChem CID 42289532) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
PubChem CID42289532
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H23FN6O/c24-17-10-11-18-19(14-17)26-22(25-18)21-9-5-13-30(21)23(31)20-15-29(28-27-20)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,21H,4-5,8-9,12-13H2,(H,25,26)/t21-/m0/s1
InChIKeyPLOKJFGRMHEJKG-NRFANRHFSA-N
XLogP3.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42097087
6-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2-phenylpyridazin-3-one
CID 146024712
[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 118761658
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 95888888
1-[3-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95868023
[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 95872746
[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42239902
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 70779196
3H-benzimidazol-5-yl-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 146024703
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95874157
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (CID 42289532) is [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is O=C(c1cn(CCCc2ccccc2)nn1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The InChIKey is PLOKJFGRMHEJKG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-17-10-11-18-19(14-17)26-22(25-18)21-9-5-13-30(21)23(31)20-15-29(28-27-20)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,21H,4-5,8-9,12-13H2,(H,25,26)/t21-/m0/s1.
What are the key properties of [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone has a molecular weight of 418.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is sourced from PubChem (CID 42289532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).