(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

C23H26FN5O3 — CID 139548825

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1
InChIInChI=1S/C23H26FN5O3/c1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15/h2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1
InChIKeyJLGPFRQUPPUHLY-QDKIRNHSSA-N
MW439.49 g/mol
LogP1.92
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (PubChem CID 139548825) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
PubChem CID139548825
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1
InChIInChI=1S/C23H26FN5O3/c1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15/h2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1
InChIKeyJLGPFRQUPPUHLY-QDKIRNHSSA-N
XLogP1.92
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
CID 160544411
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
CID 139548807
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
CID 139549114
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 139548824
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 155788311
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548887
4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine
CID 139549281
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate
CID 139549080
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
CID 135169110
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
CID 157290882
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 139548809

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (CID 139548825) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The InChIKey is JLGPFRQUPPUHLY-QDKIRNHSSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15/h2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 139548825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).