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

C25H31F3N4O5 — CID 137288626

IUPACethyl 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
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N4O5/c1-4-37-22(34)23(2,3)24(35,25(26,27)28)15-7-9-16(10-8-15)32-20(29)19-18(11-12-30-21(19)33)31-17-6-5-13-36-14-17/h7-12,17,35H,4-6,13-14H2,1-3H3,(H2,29,32)(H2,30,31,33)/t17-,24?/m1/s1
InChIKeyJVAXRWVIQJAVPR-BPNWFJGMSA-N
MW524.54 g/mol
LogP3.34
Rot. Bonds8

About 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

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 (PubChem CID 137288626) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID137288626
Molecular FormulaC25H31F3N4O5
Molecular Weight524.54 g/mol
Exact Mass524.22
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N4O5/c1-4-37-22(34)23(2,3)24(35,25(26,27)28)15-7-9-16(10-8-15)32-20(29)19-18(11-12-30-21(19)33)31-17-6-5-13-36-14-17/h7-12,17,35H,4-6,13-14H2,1-3H3,(H2,29,32)(H2,30,31,33)/t17-,24?/m1/s1
InChIKeyJVAXRWVIQJAVPR-BPNWFJGMSA-N
XLogP3.34
TPSA139.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.34
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-[[(3R)-oxan-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

(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
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
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
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-[[(3R)-oxan-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-[[(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)(C)C(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JVAXRWVIQJAVPR-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H31F3N4O5/c1-4-37-22(34)23(2,3)24(35,25(26,27)28)15-7-9-16(10-8-15)32-20(29)19-18(11-12-30-21(19)33)31-17-6-5-13-36-14-17/h7-12,17,35H,4-6,13-14H2,1-3H3,(H2,29,32)(H2,30,31,33)/t17-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 524.54 g/mol, XLogP of 3.34, 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-[[(3R)-oxan-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 137288626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).