(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde

C23H25F3N4O4 — CID 159194472

IUPAC(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde
SMILESCON=C[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C21H24N4O3.C2HF3O/c1-14(16-6-4-3-5-7-16)10-20(26)25-18(13-24-28-2)17(21(25)27)11-15-8-9-23-19(22)12-15;3-2(4,5)1-6/h3-9,12-14,17-18H,10-11H2,1-2H3,(H2,22,23);1H/t14-,17+,18+;/m0./s1
InChIKeyKOMKJIPIKPHVIU-QHADQLFXSA-N
MW478.47 g/mol
LogP3.13
Rot. Bonds7

About (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde

(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159194472) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID159194472
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde
SMILESCON=C[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C21H24N4O3.C2HF3O/c1-14(16-6-4-3-5-7-16)10-20(26)25-18(13-24-28-2)17(21(25)27)11-15-8-9-23-19(22)12-15;3-2(4,5)1-6/h3-9,12-14,17-18H,10-11H2,1-2H3,(H2,22,23);1H/t14-,17+,18+;/m0./s1
InChIKeyKOMKJIPIKPHVIU-QHADQLFXSA-N
XLogP3.13
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxymethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 148786590
tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 149235229
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157393023
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(3-methyl-1,2-oxazol-4-yl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 158506897
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
CID 148520362
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
CID 157290882
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde (CID 159194472) is (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde is CON=C[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.O=CC(F)(F)F.
What is the InChIKey of (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is KOMKJIPIKPHVIU-QHADQLFXSA-N. The full InChI is InChI=1S/C21H24N4O3.C2HF3O/c1-14(16-6-4-3-5-7-16)10-20(26)25-18(13-24-28-2)17(21(25)27)11-15-8-9-23-19(22)12-15;3-2(4,5)1-6/h3-9,12-14,17-18H,10-11H2,1-2H3,(H2,22,23);1H/t14-,17+,18+;/m0./s1.
What are the key properties of (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde?
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 478.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxyiminomethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159194472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).