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

C23H26F4N4O5 — CID 144713279

IUPACfluoro 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
SMILESCC(C)(C(=O)OF)C(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C23H26F4N4O5/c1-21(2,20(33)36-27)22(34,23(24,25)26)13-5-7-14(8-6-13)31-18(28)17-16(9-10-29-19(17)32)30-15-4-3-11-35-12-15/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32)/t15-,22?/m1/s1
InChIKeyCSQHOZLPADVPNA-JGHKVMFLSA-N
MW514.48 g/mol
LogP3.21
Rot. Bonds7

About 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

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 (PubChem CID 144713279) has the molecular formula C23H26F4N4O5 and a molecular weight of 514.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namefluoro 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 CID144713279
Molecular FormulaC23H26F4N4O5
Molecular Weight514.48 g/mol
Exact Mass514.18
IUPAC Namefluoro 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
SMILESCC(C)(C(=O)OF)C(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C23H26F4N4O5/c1-21(2,20(33)36-27)22(34,23(24,25)26)13-5-7-14(8-6-13)31-18(28)17-16(9-10-29-19(17)32)30-15-4-3-11-35-12-15/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32)/t15-,22?/m1/s1
InChIKeyCSQHOZLPADVPNA-JGHKVMFLSA-N
XLogP3.21
TPSA139.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.21
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 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 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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)OF)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 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?
The InChIKey is CSQHOZLPADVPNA-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H26F4N4O5/c1-21(2,20(33)36-27)22(34,23(24,25)26)13-5-7-14(8-6-13)31-18(28)17-16(9-10-29-19(17)32)30-15-4-3-11-35-12-15/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32)/t15-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144713279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).