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

C24H25FN6O2 — CID 118128287

IUPAC[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1F
InChIInChI=1S/C24H25FN6O2/c1-14-12-16-17(13-15(14)2)29-23(28-16)24(3)8-5-11-30(24)22(32)20-18(31-26-9-10-27-31)6-7-19(33-4)21(20)25/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyIFRYNUFYRDDSNR-DEOSSOPVSA-N
MW448.50 g/mol
LogP4.06
Rot. Bonds4

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

[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118128287) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethyl-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-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
PubChem CID118128287
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1F
InChIInChI=1S/C24H25FN6O2/c1-14-12-16-17(13-15(14)2)29-23(28-16)24(3)8-5-11-30(24)22(32)20-18(31-26-9-10-27-31)6-7-19(33-4)21(20)25/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyIFRYNUFYRDDSNR-DEOSSOPVSA-N
XLogP4.06
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethyl-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-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 118128287) is [(2S)-2-(5,6-dimethyl-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-dimethyl-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-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1F.
What is the InChIKey of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is IFRYNUFYRDDSNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14-12-16-17(13-15(14)2)29-23(28-16)24(3)8-5-11-30(24)22(32)20-18(31-26-9-10-27-31)6-7-19(33-4)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-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 448.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118128287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).