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

C25H29F4N5O5 — CID 144713278

IUPACacetonitrile;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
SMILESCC#N.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
InChIInChI=1S/C23H26F4N4O5.C2H3N/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;1-2-3/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32);1H3/t15-,22?;/m1./s1
InChIKeyNIIFLLCFMSFFII-WZSHQUGPSA-N
MW555.53 g/mol
LogP3.74
Rot. Bonds7

About 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

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 (PubChem CID 144713278) has the molecular formula C25H29F4N5O5 and a molecular weight of 555.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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 CID144713278
Molecular FormulaC25H29F4N5O5
Molecular Weight555.53 g/mol
Exact Mass555.21
IUPAC Nameacetonitrile;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
SMILESCC#N.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
InChIInChI=1S/C23H26F4N4O5.C2H3N/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;1-2-3/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32);1H3/t15-,22?;/m1./s1
InChIKeyNIIFLLCFMSFFII-WZSHQUGPSA-N
XLogP3.74
TPSA162.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.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 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?
The InChIKey is NIIFLLCFMSFFII-WZSHQUGPSA-N. The full InChI is InChI=1S/C23H26F4N4O5.C2H3N/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;1-2-3/h5-10,15,34H,3-4,11-12H2,1-2H3,(H2,28,31)(H2,29,30,32);1H3/t15-,22?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 555.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144713278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).