5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C24H25FN4O2 — CID 122633736

IUPAC5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCC[C@H](O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1ncn2Cc1cccc(F)c1
InChIInChI=1S/C24H25FN4O2/c1-4-22(30)27-20-10-17(18-8-15(2)24(31)28(3)13-18)11-21-23(20)26-14-29(21)12-16-6-5-7-19(25)9-16/h5-11,13-14,22,27,30H,4,12H2,1-3H3/t22-/m0/s1
InChIKeyMXUHZGAQSADXCY-QFIPXVFZSA-N
MW420.49 g/mol
LogP4.04
Rot. Bonds6

About 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 122633736) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID122633736
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCC[C@H](O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1ncn2Cc1cccc(F)c1
InChIInChI=1S/C24H25FN4O2/c1-4-22(30)27-20-10-17(18-8-15(2)24(31)28(3)13-18)11-21-23(20)26-14-29(21)12-16-6-5-7-19(25)9-16/h5-11,13-14,22,27,30H,4,12H2,1-3H3/t22-/m0/s1
InChIKeyMXUHZGAQSADXCY-QFIPXVFZSA-N
XLogP4.04
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 122633736) is 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is CC[C@H](O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1ncn2Cc1cccc(F)c1.
What is the InChIKey of 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is MXUHZGAQSADXCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-4-22(30)27-20-10-17(18-8-15(2)24(31)28(3)13-18)11-21-23(20)26-14-29(21)12-16-6-5-7-19(25)9-16/h5-11,13-14,22,27,30H,4,12H2,1-3H3/t22-/m0/s1.
What are the key properties of 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 420.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 122633736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).