1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride

C17H23ClFN3O — CID 119432577

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl
InChIInChI=1S/C17H22FN3O.ClH/c1-12-11-16(17(22)20-10-4-9-19-3)13(2)21(12)15-7-5-14(18)6-8-15;/h5-8,11,19H,4,9-10H2,1-3H3,(H,20,22);1H
InChIKeyKUGXSYZCDJCBSR-UHFFFAOYSA-N
MW339.84 g/mol
LogP2.99
Rot. Bonds6

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride

1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride (PubChem CID 119432577) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
PubChem CID119432577
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl
InChIInChI=1S/C17H22FN3O.ClH/c1-12-11-16(17(22)20-10-4-9-19-3)13(2)21(12)15-7-5-14(18)6-8-15;/h5-8,11,19H,4,9-10H2,1-3H3,(H,20,22);1H
InChIKeyKUGXSYZCDJCBSR-UHFFFAOYSA-N
XLogP2.99
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003403
N-[(2S)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003402
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
1-(3,5-dimethylphenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503745
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride (CID 119432577) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride is CNCCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride?
The InChIKey is KUGXSYZCDJCBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.ClH/c1-12-11-16(17(22)20-10-4-9-19-3)13(2)21(12)15-7-5-14(18)6-8-15;/h5-8,11,19H,4,9-10H2,1-3H3,(H,20,22);1H.
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride?
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 339.84 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119432577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).