[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C23H23FN6O3 — CID 118127058

IUPAC[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3c(F)cccc3-n3nccn3)[nH]c2cc1OC
InChIInChI=1S/C23H23FN6O3/c1-13-7-10-29(23(31)20-14(24)5-4-6-17(20)30-25-8-9-26-30)21(13)22-27-15-11-18(32-2)19(33-3)12-16(15)28-22/h4-6,8-9,11-13,21H,7,10H2,1-3H3,(H,27,28)/t13-,21-/m0/s1
InChIKeyHBAPITZROIODQQ-ZSEKCTLFSA-N
MW450.47 g/mol
LogP3.52
Rot. Bonds5

About [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127058) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127058
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3c(F)cccc3-n3nccn3)[nH]c2cc1OC
InChIInChI=1S/C23H23FN6O3/c1-13-7-10-29(23(31)20-14(24)5-4-6-17(20)30-25-8-9-26-30)21(13)22-27-15-11-18(32-2)19(33-3)12-16(15)28-22/h4-6,8-9,11-13,21H,7,10H2,1-3H3,(H,27,28)/t13-,21-/m0/s1
InChIKeyHBAPITZROIODQQ-ZSEKCTLFSA-N
XLogP3.52
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118127058) is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is COc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3c(F)cccc3-n3nccn3)[nH]c2cc1OC.
What is the InChIKey of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is HBAPITZROIODQQ-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-13-7-10-29(23(31)20-14(24)5-4-6-17(20)30-25-8-9-26-30)21(13)22-27-15-11-18(32-2)19(33-3)12-16(15)28-22/h4-6,8-9,11-13,21H,7,10H2,1-3H3,(H,27,28)/t13-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 450.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).