(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide

C23H26F2N2O5 — CID 170407856

IUPAC(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide
SMILESCCOc1c([C@@H]2[C@@H](C(=O)/N=c3\ccn(O)c(C(C)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C23H26F2N2O5/c1-6-31-20-15(7-8-16(24)19(20)25)18-12(2)23(4,5)32-21(18)22(29)26-14-9-10-27(30)17(11-14)13(3)28/h7-12,18,21,30H,6H2,1-5H3/b26-14+/t12-,18-,21+/m1/s1
InChIKeyKBJHLICGIZJJEF-ZOYWFWEHSA-N
MW448.47 g/mol
LogP3.63
Rot. Bonds5

About (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide

(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170407856) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170407856
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide
SMILESCCOc1c([C@@H]2[C@@H](C(=O)/N=c3\ccn(O)c(C(C)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C23H26F2N2O5/c1-6-31-20-15(7-8-16(24)19(20)25)18-12(2)23(4,5)32-21(18)22(29)26-14-9-10-27(30)17(11-14)13(3)28/h7-12,18,21,30H,6H2,1-5H3/b26-14+/t12-,18-,21+/m1/s1
InChIKeyKBJHLICGIZJJEF-ZOYWFWEHSA-N
XLogP3.63
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide 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

4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046952
4-[(2R,3R,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046644
(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407745
4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 156545990
4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169047082
(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide
CID 167211641
4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 156535720
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170407719
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 158193084
(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 166160259
4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 157449935

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide (CID 170407856) is (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide is CCOc1c([C@@H]2[C@@H](C(=O)/N=c3\ccn(O)c(C(C)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is KBJHLICGIZJJEF-ZOYWFWEHSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-6-31-20-15(7-8-16(24)19(20)25)18-12(2)23(4,5)32-21(18)22(29)26-14-9-10-27(30)17(11-14)13(3)28/h7-12,18,21,30H,6H2,1-5H3/b26-14+/t12-,18-,21+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide?
(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170407856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).