3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

C57H97F3N10O4 — CID 157442733

IUPAC3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCC(=O)N1C[C@@H](F)C[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCN)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCc2ccccn2)CC1
InChIInChI=1S/C18H27N3O.C13H22F2N2O.C13H23FN2O.C13H25N3O/c1-20-13-9-15(10-14-20)17-6-4-12-21(17)18(22)8-7-16-5-2-3-11-19-16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-3-13(17)16-9-11(14)8-12(16)10-4-6-15(2)7-5-10;1-15-9-5-11(6-10-15)12-3-2-8-16(12)13(17)4-7-14/h2-3,5,11,15,17H,4,6-10,12-14H2,1H3;10-11H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3;11-12H,2-10,14H2,1H3/t17-;11-;11-,12-;12-/m0000/s1
InChIKeyBRVYNIICUAXXQV-NTPXJJLJSA-N
MW1043.46 g/mol
LogP6.67
Rot. Bonds11

About 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 157442733) has the molecular formula C57H97F3N10O4 and a molecular weight of 1043.46 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID157442733
Molecular FormulaC57H97F3N10O4
Molecular Weight1043.46 g/mol
Exact Mass1042.76
IUPAC Name3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCC(=O)N1C[C@@H](F)C[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCN)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCc2ccccn2)CC1
InChIInChI=1S/C18H27N3O.C13H22F2N2O.C13H23FN2O.C13H25N3O/c1-20-13-9-15(10-14-20)17-6-4-12-21(17)18(22)8-7-16-5-2-3-11-19-16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-3-13(17)16-9-11(14)8-12(16)10-4-6-15(2)7-5-10;1-15-9-5-11(6-10-15)12-3-2-8-16(12)13(17)4-7-14/h2-3,5,11,15,17H,4,6-10,12-14H2,1H3;10-11H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3;11-12H,2-10,14H2,1H3/t17-;11-;11-,12-;12-/m0000/s1
InChIKeyBRVYNIICUAXXQV-NTPXJJLJSA-N
XLogP6.67
TPSA133.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.46
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one with MolForge

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Related Compounds

1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 157963538
5-(4,4-difluoropiperidin-1-yl)-2-propan-2-ylpyridine;N,4-dimethyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-amine;5-(4-ethylpiperidin-1-yl)-2-propan-2-ylpyridine;tris(1-methyl-3-(6-propan-2-yl-3-pyridinyl)pyrrolidin-2-one);tris(1-methyl-4-(6-propan-2-yl-3-pyridinyl)pyrrolidin-2-one)
CID 161397768
3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;benzyl N-[3-[(2S)-2-[4-(dimethylamino)butan-2-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-[4-(dimethylamino)butan-2-yl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one;1-[(2S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 161871936
2-(3-Amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 157107053
3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine;3-[(2S)-1-hydroxy-1-methylpyrrolidin-1-ium-2-yl]pyridine;3-(1-methyl-3,6-dihydro-2H-pyridin-2-yl)pyridine;3-(1-methylpiperidin-2-yl)pyridine;N-methyl-4-pyridin-3-ylbut-3-en-1-amine;(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;3-(1-methylpyrrolidin-2-yl)pyridine;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3-(1-methylpyrrol-2-yl)pyridine;3-piperidin-2-ylpyridine;3-(1H-pyrrol-2-yl)pyridine;3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 157227921
2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide
CID 158407427
N-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide;N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158624612
1-methyl-3-[3-[methyl-[3-(1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl)propyl]amino]propyl]-5-pyridin-3-ylpyrrolidin-2-one;N-methyl-3-(1-methyl-5-pyridin-3-ylpyrrolidin-3-yl)-N-[3-(1-methyl-5-pyridin-3-ylpyrrolidin-3-yl)propyl]propan-1-amine
CID 158883871
1-[2-[2-[3-(1-Acetylpiperidin-2-yl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one;1-[2-[2-(3-piperidin-2-ylpyrrolidin-1-yl)ethyl]phenyl]piperidin-2-one;1-[2-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]phenyl]piperidin-2-one
CID 160902114
3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine;3-[(2S)-1-hydroxy-1-methylpyrrolidin-1-ium-2-yl]pyridine;3-(1-methyl-3,6-dihydro-2H-pyridin-2-yl)pyridine;3-(1-methylpiperidin-2-yl)pyridine;N-methyl-4-pyridin-3-ylbut-3-en-1-amine;(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3-(1-methylpyrrol-2-yl)pyridine;3-piperidin-2-ylpyridine;3-pyrrolidin-2-ylpyridine;3-(1H-pyrrol-2-yl)pyridine;3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 161238988

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 157442733) is 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is CCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCC(=O)N1C[C@@H](F)C[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCN)CC1.CN1CCC([C@@H]2CCCN2C(=O)CCc2ccccn2)CC1.
What is the InChIKey of 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is BRVYNIICUAXXQV-NTPXJJLJSA-N. The full InChI is InChI=1S/C18H27N3O.C13H22F2N2O.C13H23FN2O.C13H25N3O/c1-20-13-9-15(10-14-20)17-6-4-12-21(17)18(22)8-7-16-5-2-3-11-19-16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-3-13(17)16-9-11(14)8-12(16)10-4-6-15(2)7-5-10;1-15-9-5-11(6-10-15)12-3-2-8-16(12)13(17)4-7-14/h2-3,5,11,15,17H,4,6-10,12-14H2,1H3;10-11H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3;11-12H,2-10,14H2,1H3/t17-;11-;11-,12-;12-/m0000/s1.
What are the key properties of 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 1043.46 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S,4S)-4-fluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 157442733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).