ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

C26H33F3N4O5 — CID 144713307

IUPACethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(NC3(C)CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C26H33F3N4O5/c1-5-38-22(35)23(2,3)25(36,26(27,28)29)16-7-9-17(10-8-16)32-20(30)19-18(11-13-31-21(19)34)33-24(4)12-6-14-37-15-24/h7-11,13,36H,5-6,12,14-15H2,1-4H3,(H2,30,32)(H2,31,33,34)
InChIKeySISIKXUHGCQHDJ-UHFFFAOYSA-N
MW538.57 g/mol
LogP3.73
Rot. Bonds8

About ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 144713307) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
PubChem CID144713307
Molecular FormulaC26H33F3N4O5
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC Nameethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(NC3(C)CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C26H33F3N4O5/c1-5-38-22(35)23(2,3)25(36,26(27,28)29)16-7-9-17(10-8-16)32-20(30)19-18(11-13-31-21(19)34)33-24(4)12-6-14-37-15-24/h7-11,13,36H,5-6,12,14-15H2,1-4H3,(H2,30,32)(H2,31,33,34)
InChIKeySISIKXUHGCQHDJ-UHFFFAOYSA-N
XLogP3.73
TPSA139.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate with MolForge

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Related Compounds

ethyl 3-[4-[[amino-[4-[[(3R)-oxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 137288626
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304178
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304398
acetonitrile;fluoro 3-[4-[[amino-[4-[[(3R)-oxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 144713278
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713515
fluoro 3-[4-[[amino-[4-[[(3R)-oxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 144713279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (CID 144713307) is ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(NC3(C)CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is SISIKXUHGCQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O5/c1-5-38-22(35)23(2,3)25(36,26(27,28)29)16-7-9-17(10-8-16)32-20(30)19-18(11-13-31-21(19)34)33-24(4)12-6-14-37-15-24/h7-11,13,36H,5-6,12,14-15H2,1-4H3,(H2,30,32)(H2,31,33,34).
What are the key properties of ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 538.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[amino-[4-[(3-methyloxan-3-yl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 144713307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).