1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride

C17H20ClFN4O — CID 118456970

IUPAC1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(C)n1-c1noc2c(N3CCC(N)C3)ccc(F)c12.Cl
InChIInChI=1S/C17H19FN4O.ClH/c1-10-3-4-11(2)22(10)17-15-13(18)5-6-14(16(15)23-20-17)21-8-7-12(19)9-21;/h3-6,12H,7-9,19H2,1-2H3;1H
InChIKeyHZCCWIFUELOSNC-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.33
Rot. Bonds2

About 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride

1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride (PubChem CID 118456970) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride
PubChem CID118456970
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(C)n1-c1noc2c(N3CCC(N)C3)ccc(F)c12.Cl
InChIInChI=1S/C17H19FN4O.ClH/c1-10-3-4-11(2)22(10)17-15-13(18)5-6-14(16(15)23-20-17)21-8-7-12(19)9-21;/h3-6,12H,7-9,19H2,1-2H3;1H
InChIKeyHZCCWIFUELOSNC-UHFFFAOYSA-N
XLogP3.33
TPSA60.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride 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

7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile
CID 118456990
3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316593
(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-amine
CID 51663668
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 71638298
(3R)-1-(6-fluoroquinolin-4-yl)pyrrolidin-3-amine
CID 66954813
1-(4-fluoro-2-methylphenyl)piperidin-3-amine
CID 54594111
1-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]piperidin-4-amine
CID 166360940
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
CID 67060466
1-(2,5-dimethyl-4-pyridinyl)pyrrolidin-3-amine
CID 83829915
(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-3-amine
CID 91041908
1-[5-(5-bromo-2-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-amine
CID 114697472

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride (CID 118456970) is 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride is Cc1ccc(C)n1-c1noc2c(N3CCC(N)C3)ccc(F)c12.Cl.
What is the InChIKey of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is HZCCWIFUELOSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.ClH/c1-10-3-4-11(2)22(10)17-15-13(18)5-6-14(16(15)23-20-17)21-8-7-12(19)9-21;/h3-6,12H,7-9,19H2,1-2H3;1H.
What are the key properties of 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride?
1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 350.83 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 118456970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).