3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one

C21H25F3N4O5 — CID 123956970

IUPAC3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one
SMILESCC(NC(O)N1C(=O)C(Cc2ccnc(N)c2)C1C(C)(O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O5/c1-11(13-4-3-5-14(10-13)33-21(22,23)24)27-19(30)28-17(20(2,31)32)15(18(28)29)8-12-6-7-26-16(25)9-12/h3-7,9-11,15,17,19,27,30-32H,8H2,1-2H3,(H2,25,26)
InChIKeyRYYMESWWTLLCOO-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.26
Rot. Bonds8

About 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one

3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one (PubChem CID 123956970) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one
PubChem CID123956970
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one
SMILESCC(NC(O)N1C(=O)C(Cc2ccnc(N)c2)C1C(C)(O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O5/c1-11(13-4-3-5-14(10-13)33-21(22,23)24)27-19(30)28-17(20(2,31)32)15(18(28)29)8-12-6-7-26-16(25)9-12/h3-7,9-11,15,17,19,27,30-32H,8H2,1-2H3,(H2,25,26)
InChIKeyRYYMESWWTLLCOO-UHFFFAOYSA-N
XLogP1.26
TPSA141.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157393023
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 167904447
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
CID 139402885
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
CID 139580654
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one (CID 123956970) is 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one is CC(NC(O)N1C(=O)C(Cc2ccnc(N)c2)C1C(C)(O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one?
The InChIKey is RYYMESWWTLLCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c1-11(13-4-3-5-14(10-13)33-21(22,23)24)27-19(30)28-17(20(2,31)32)15(18(28)29)8-12-6-7-26-16(25)9-12/h3-7,9-11,15,17,19,27,30-32H,8H2,1-2H3,(H2,25,26).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one?
3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one has a molecular weight of 470.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-4-(1,1-dihydroxyethyl)-1-[hydroxy-[1-[3-(trifluoromethoxy)phenyl]ethylamino]methyl]azetidin-2-one is sourced from PubChem (CID 123956970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).