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

C24H25FN6O4 — CID 118127060

IUPAC[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3c(-n4nccn4)ccc(OC)c3F)[nH]c2cc1OC
InChIInChI=1S/C24H25FN6O4/c1-24(23-28-14-12-18(34-3)19(35-4)13-15(14)29-23)8-5-11-30(24)22(32)20-16(31-26-9-10-27-31)6-7-17(33-2)21(20)25/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyVCGDWTXNEHVLAT-DEOSSOPVSA-N
MW480.50 g/mol
LogP3.46
Rot. Bonds6

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

[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127060) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127060
Molecular FormulaC24H25FN6O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3c(-n4nccn4)ccc(OC)c3F)[nH]c2cc1OC
InChIInChI=1S/C24H25FN6O4/c1-24(23-28-14-12-18(34-3)19(35-4)13-15(14)29-23)8-5-11-30(24)22(32)20-16(31-26-9-10-27-31)6-7-17(33-2)21(20)25/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyVCGDWTXNEHVLAT-DEOSSOPVSA-N
XLogP3.46
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 118127060) is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3c(-n4nccn4)ccc(OC)c3F)[nH]c2cc1OC.
What is the InChIKey of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is VCGDWTXNEHVLAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-24(23-28-14-12-18(34-3)19(35-4)13-15(14)29-23)8-5-11-30(24)22(32)20-16(31-26-9-10-27-31)6-7-17(33-2)21(20)25/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)/t24-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).