[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone

C23H25N5O — CID 125443739

IUPAC[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
SMILESCCCC[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(-n3cnnc3)nc2C)c1
InChIInChI=1S/C23H25N5O/c1-3-4-9-20-10-6-13-28(20)23(29)19-8-5-7-18(14-19)21-11-12-22(26-17(21)2)27-15-24-25-16-27/h5-8,10-12,14-16,20H,3-4,9,13H2,1-2H3/t20-/m0/s1
InChIKeyMEGDLYCADFICTA-FQEVSTJZSA-N
MW387.49 g/mol
LogP4.21
Rot. Bonds6

About [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone

[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone (PubChem CID 125443739) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
PubChem CID125443739
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
SMILESCCCC[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(-n3cnnc3)nc2C)c1
InChIInChI=1S/C23H25N5O/c1-3-4-9-20-10-6-13-28(20)23(29)19-8-5-7-18(14-19)21-11-12-22(26-17(21)2)27-15-24-25-16-27/h5-8,10-12,14-16,20H,3-4,9,13H2,1-2H3/t20-/m0/s1
InChIKeyMEGDLYCADFICTA-FQEVSTJZSA-N
XLogP4.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-1,3-dihydroindol-2-one
CID 126424334
2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 99926742
(2-butyl-2,5-dihydropyrrol-1-yl)-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 77085631
(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
CID 122562918
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 97209841
[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 125448338
(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
CID 97286220
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 97156870
1-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95221192
[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 126431094
amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid
CID 174487355
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone?
The IUPAC name of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone (CID 125443739) is [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone is CCCC[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(-n3cnnc3)nc2C)c1.
What is the InChIKey of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone?
The InChIKey is MEGDLYCADFICTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N5O/c1-3-4-9-20-10-6-13-28(20)23(29)19-8-5-7-18(14-19)21-11-12-22(26-17(21)2)27-15-24-25-16-27/h5-8,10-12,14-16,20H,3-4,9,13H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone?
[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone has a molecular weight of 387.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 125443739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).