[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

C18H22FN3O — CID 119633332

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2CN)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-12-10-17(18(23)21-9-3-4-16(21)11-20)13(2)22(12)15-7-5-14(19)6-8-15/h5-8,10,16H,3-4,9,11,20H2,1-2H3
InChIKeyBSPCMWPNULTGHB-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.80
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 119633332) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID119633332
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2CN)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-12-10-17(18(23)21-9-3-4-16(21)11-20)13(2)22(12)15-7-5-14(19)6-8-15/h5-8,10,16H,3-4,9,11,20H2,1-2H3
InChIKeyBSPCMWPNULTGHB-UHFFFAOYSA-N
XLogP2.80
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119468484
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633449
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119633448
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
[2-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119633469
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]methanone
CID 124696499
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 119633332) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCCC2CN)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is BSPCMWPNULTGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-10-17(18(23)21-9-3-4-16(21)11-20)13(2)22(12)15-7-5-14(19)6-8-15/h5-8,10,16H,3-4,9,11,20H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 315.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 119633332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).