2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide

C22H25N3O2 — CID 126430092

IUPAC2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccc(-c2cc(C(=O)NC)ccn2)cc1
InChIInChI=1S/C22H25N3O2/c1-3-4-6-19-7-5-14-25(19)22(27)17-10-8-16(9-11-17)20-15-18(12-13-24-20)21(26)23-2/h5,7-13,15,19H,3-4,6,14H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyFBOOHEUEAUQIJG-LJQANCHMSA-N
MW363.46 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide

2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide (PubChem CID 126430092) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide
PubChem CID126430092
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccc(-c2cc(C(=O)NC)ccn2)cc1
InChIInChI=1S/C22H25N3O2/c1-3-4-6-19-7-5-14-25(19)22(27)17-10-8-16(9-11-17)20-15-18(12-13-24-20)21(26)23-2/h5,7-13,15,19H,3-4,6,14H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyFBOOHEUEAUQIJG-LJQANCHMSA-N
XLogP3.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide
CID 125435037
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 95549980
2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 99926742
[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)pyrazin-2-yl]-piperidin-1-ylmethanone
CID 74238564
1-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95221192
5-[3-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-1,3-dihydroindol-2-one
CID 126424334
[4-(4-amino-2-pyridinyl)phenyl]-[(2R)-2-propylpyrrolidin-1-yl]methanone
CID 126423282
[4-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]methanone
CID 125444576
2-[3-(methylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 91011243
[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
CID 125443739
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 97209841
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 97156870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide (CID 126430092) is 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide is CCCC[C@@H]1C=CCN1C(=O)c1ccc(-c2cc(C(=O)NC)ccn2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide?
The InChIKey is FBOOHEUEAUQIJG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-4-6-19-7-5-14-25(19)22(27)17-10-8-16(9-11-17)20-15-18(12-13-24-20)21(26)23-2/h5,7-13,15,19H,3-4,6,14H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide?
2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 126430092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).