1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

C20H23ClF2N2OS — CID 120808146

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)C1.Cl
InChIInChI=1S/C20H22F2N2OS.ClH/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-17-11-15(21)7-8-16(17)22;/h2-8,11,18H,9-10,12-13,23H2,1H3;1H
InChIKeyGNXSMQHOLNILNN-UHFFFAOYSA-N
MW412.93 g/mol
LogP4.42
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 120808146) has the molecular formula C20H23ClF2N2OS and a molecular weight of 412.93 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID120808146
Molecular FormulaC20H23ClF2N2OS
Molecular Weight412.93 g/mol
Exact Mass412.12
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)C1.Cl
InChIInChI=1S/C20H22F2N2OS.ClH/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-17-11-15(21)7-8-16(17)22;/h2-8,11,18H,9-10,12-13,23H2,1H3;1H
InChIKeyGNXSMQHOLNILNN-UHFFFAOYSA-N
XLogP4.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride with MolForge

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
CID 120806359
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120806362
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone
CID 120818251
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 120807119
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 120808146) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is CC1(CN)CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is GNXSMQHOLNILNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS.ClH/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-17-11-15(21)7-8-16(17)22;/h2-8,11,18H,9-10,12-13,23H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120808146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).