[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C21H19FN6O2 — CID 118127141

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C21H19FN6O2/c1-30-14-5-6-16-17(12-14)26-20(25-16)19-3-2-10-27(19)21(29)15-11-13(22)4-7-18(15)28-23-8-9-24-28/h4-9,11-12,19H,2-3,10H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeySQAVLXQVQKUDRK-IBGZPJMESA-N
MW406.42 g/mol
LogP3.27
Rot. Bonds4

About [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127141) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127141
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3CCCN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C21H19FN6O2/c1-30-14-5-6-16-17(12-14)26-20(25-16)19-3-2-10-27(19)21(29)15-11-13(22)4-7-18(15)28-23-8-9-24-28/h4-9,11-12,19H,2-3,10H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeySQAVLXQVQKUDRK-IBGZPJMESA-N
XLogP3.27
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127141) is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1ccc2nc([C@@H]3CCCN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SQAVLXQVQKUDRK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-30-14-5-6-16-17(12-14)26-20(25-16)19-3-2-10-27(19)21(29)15-11-13(22)4-7-18(15)28-23-8-9-24-28/h4-9,11-12,19H,2-3,10H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 406.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).