(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate

C21H11F4N3O3 — CID 87964140

IUPAC(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate
SMILESN#Cc1c(-c2ccccc2F)cc(-c2ccc(C(=O)OC(=O)C(F)(F)F)cc2)nc1N
InChIInChI=1S/C21H11F4N3O3/c22-16-4-2-1-3-13(16)14-9-17(28-18(27)15(14)10-26)11-5-7-12(8-6-11)19(29)31-20(30)21(23,24)25/h1-9H,(H2,27,28)
InChIKeyWPFCDKUORPZGPG-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.25
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate

(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate (PubChem CID 87964140) has the molecular formula C21H11F4N3O3 and a molecular weight of 429.33 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate
PubChem CID87964140
Molecular FormulaC21H11F4N3O3
Molecular Weight429.33 g/mol
Exact Mass429.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate
SMILESN#Cc1c(-c2ccccc2F)cc(-c2ccc(C(=O)OC(=O)C(F)(F)F)cc2)nc1N
InChIInChI=1S/C21H11F4N3O3/c22-16-4-2-1-3-13(16)14-9-17(28-18(27)15(14)10-26)11-5-7-12(8-6-11)19(29)31-20(30)21(23,24)25/h1-9H,(H2,27,28)
InChIKeyWPFCDKUORPZGPG-UHFFFAOYSA-N
XLogP4.25
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-fluorophenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3355373
2-amino-4-(2-fluorophenyl)-6-(3-fluorophenyl)pyridine-3-carbonitrile
CID 5118076
2-amino-6-(2-fluorophenyl)-4-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5119728
2-amino-6-(2-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119022
2-amino-6-(4-cyanophenyl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 5229657
2-amino-4-(2-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10039244
2-amino-6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3362049
2-amino-6-(4-chlorophenyl)-4-(2,4-difluorophenyl)pyridine-3-carbonitrile
CID 3379854
2-amino-4-(2,5-difluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 3374289
2-amino-6-(4-hydroxyphenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 856314
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
2-amino-4-(2-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231002

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate (CID 87964140) is (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate is N#Cc1c(-c2ccccc2F)cc(-c2ccc(C(=O)OC(=O)C(F)(F)F)cc2)nc1N.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate?
The InChIKey is WPFCDKUORPZGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N3O3/c22-16-4-2-1-3-13(16)14-9-17(28-18(27)15(14)10-26)11-5-7-12(8-6-11)19(29)31-20(30)21(23,24)25/h1-9H,(H2,27,28).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate?
(2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate has a molecular weight of 429.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[6-amino-5-cyano-4-(2-fluorophenyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 87964140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).