1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C23H26F2N2O6 — CID 138532904

IUPAC1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccc(C2(C(C)OC(=O)C(C)NC(=O)c3nccc(OC)c3O)CC2(F)F)cc1
InChIInChI=1S/C23H26F2N2O6/c1-5-32-16-8-6-15(7-9-16)22(12-23(22,24)25)14(3)33-21(30)13(2)27-20(29)18-19(28)17(31-4)10-11-26-18/h6-11,13-14,28H,5,12H2,1-4H3,(H,27,29)
InChIKeyIGVIDRIVDOTVIE-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.22
Rot. Bonds9

About 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 138532904) has the molecular formula C23H26F2N2O6 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID138532904
Molecular FormulaC23H26F2N2O6
Molecular Weight464.47 g/mol
Exact Mass464.18
IUPAC Name1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccc(C2(C(C)OC(=O)C(C)NC(=O)c3nccc(OC)c3O)CC2(F)F)cc1
InChIInChI=1S/C23H26F2N2O6/c1-5-32-16-8-6-15(7-9-16)22(12-23(22,24)25)14(3)33-21(30)13(2)27-20(29)18-19(28)17(31-4)10-11-26-18/h6-11,13-14,28H,5,12H2,1-4H3,(H,27,29)
InChIKeyIGVIDRIVDOTVIE-UHFFFAOYSA-N
XLogP3.22
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532927
[(2S)-1,1-bis(2-fluoro-5-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463964
[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466530
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
1-cyclohexylpropyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176388
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145115451
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 138532904) is 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CCOc1ccc(C2(C(C)OC(=O)C(C)NC(=O)c3nccc(OC)c3O)CC2(F)F)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is IGVIDRIVDOTVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O6/c1-5-32-16-8-6-15(7-9-16)22(12-23(22,24)25)14(3)33-21(30)13(2)27-20(29)18-19(28)17(31-4)10-11-26-18/h6-11,13-14,28H,5,12H2,1-4H3,(H,27,29).
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 464.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 138532904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).