[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

C23H24N4O — CID 125436432

IUPAC[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCC(C)[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIInChI=1S/C23H24N4O/c1-17(2)22-7-4-11-27(22)23(28)20-6-3-5-19(13-20)21-9-8-18(14-25-21)15-26-12-10-24-16-26/h3-10,12-14,16-17,22H,11,15H2,1-2H3/t22-/m1/s1
InChIKeyITXFVNJKWXVXBY-JOCHJYFZSA-N
MW372.47 g/mol
LogP4.03
Rot. Bonds5

About [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 125436432) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
PubChem CID125436432
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCC(C)[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIInChI=1S/C23H24N4O/c1-17(2)22-7-4-11-27(22)23(28)20-6-3-5-19(13-20)21-9-8-18(14-25-21)15-26-12-10-24-16-26/h3-10,12-14,16-17,22H,11,15H2,1-2H3/t22-/m1/s1
InChIKeyITXFVNJKWXVXBY-JOCHJYFZSA-N
XLogP4.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-imidazol-1-ylethyl)-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]benzamide
CID 122572148
[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 126445740
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
CID 122562918
6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 125005305
5-(imidazol-1-ylmethyl)-2-[4-(1H-pyrazol-4-yl)phenyl]pyridine
CID 155918504
5-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-2,3,4-trimethoxybenzoic acid
CID 155915779
2-(2-fluorophenyl)-5-(imidazol-1-ylmethyl)pyridine
CID 57329788
[1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]piperidin-3-yl]-phenylmethanone
CID 70723601
2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 166303751
(1S)-1-[3-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]phenyl]ethanol
CID 136589475

Frequently Asked Questions

What is the IUPAC name of [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (CID 125436432) is [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is CC(C)[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(Cn3ccnc3)cn2)c1.
What is the InChIKey of [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is ITXFVNJKWXVXBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N4O/c1-17(2)22-7-4-11-27(22)23(28)20-6-3-5-19(13-20)21-9-8-18(14-25-21)15-26-12-10-24-16-26/h3-10,12-14,16-17,22H,11,15H2,1-2H3/t22-/m1/s1.
What are the key properties of [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 125436432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).