(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

C19H22F2N4O2 — CID 95228887

IUPAC(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESNc1ncccc1CNC[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C19H22F2N4O2/c20-15-6-1-4-14(16(15)21)11-25-9-3-7-19(27,18(25)26)12-23-10-13-5-2-8-24-17(13)22/h1-2,4-6,8,23,27H,3,7,9-12H2,(H2,22,24)/t19-/m0/s1
InChIKeyHDMTUXJSIWQHBV-IBGZPJMESA-N
MW376.41 g/mol
LogP1.59
Rot. Bonds6

About (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95228887) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID95228887
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESNc1ncccc1CNC[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C19H22F2N4O2/c20-15-6-1-4-14(16(15)21)11-25-9-3-7-19(27,18(25)26)12-23-10-13-5-2-8-24-17(13)22/h1-2,4-6,8,23,27H,3,7,9-12H2,(H2,22,24)/t19-/m0/s1
InChIKeyHDMTUXJSIWQHBV-IBGZPJMESA-N
XLogP1.59
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one with MolForge

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56702000
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45211466
methyl 2-[[(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetate
CID 25449153
1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[[(3-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45237085
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]piperidin-2-one
CID 45209624
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
CID 45204687
(3S)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 26405267
(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42415145
3-[[(1-ethylimidazol-2-yl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 56753715
(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]piperidin-2-one
CID 42364334
4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95200271

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 95228887) is (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is Nc1ncccc1CNC[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is HDMTUXJSIWQHBV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22F2N4O2/c20-15-6-1-4-14(16(15)21)11-25-9-3-7-19(27,18(25)26)12-23-10-13-5-2-8-24-17(13)22/h1-2,4-6,8,23,27H,3,7,9-12H2,(H2,22,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 376.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95228887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).