(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide

C17H26FN3O — CID 97160636

IUPAC(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)[C@@H](C)CN(C)Cc1c(F)cccc1N1CCCC1
InChIInChI=1S/C17H26FN3O/c1-13(17(22)19-2)11-20(3)12-14-15(18)7-6-8-16(14)21-9-4-5-10-21/h6-8,13H,4-5,9-12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyKEYFELZOAVUMHO-ZDUSSCGKSA-N
MW307.41 g/mol
LogP2.24
Rot. Bonds6

About (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide

(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 97160636) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID97160636
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)[C@@H](C)CN(C)Cc1c(F)cccc1N1CCCC1
InChIInChI=1S/C17H26FN3O/c1-13(17(22)19-2)11-20(3)12-14-15(18)7-6-8-16(14)21-9-4-5-10-21/h6-8,13H,4-5,9-12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyKEYFELZOAVUMHO-ZDUSSCGKSA-N
XLogP2.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
CID 122040168
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
2,6-difluoro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 86909479
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916443
1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine
CID 117314049
2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide
CID 112839499
N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 112772561
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
3-[[3-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106914891

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 97160636) is (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)[C@@H](C)CN(C)Cc1c(F)cccc1N1CCCC1.
What is the InChIKey of (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is KEYFELZOAVUMHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-13(17(22)19-2)11-20(3)12-14-15(18)7-6-8-16(14)21-9-4-5-10-21/h6-8,13H,4-5,9-12H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 307.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 97160636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).