2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile

C20H15F3N4O2 — CID 142332099

IUPAC2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)c(=O)ccn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C20H15F3N4O2/c1-11-16(3-4-18(25-11)29-2)26-20-13(9-24)17(28)5-6-27(20)10-12-7-14(21)19(23)15(22)8-12/h3-8,26H,10H2,1-2H3
InChIKeyCLEVHPGQHXHFEM-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.64
Rot. Bonds5

About 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile

2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile (PubChem CID 142332099) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile
PubChem CID142332099
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)c(=O)ccn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C20H15F3N4O2/c1-11-16(3-4-18(25-11)29-2)26-20-13(9-24)17(28)5-6-27(20)10-12-7-14(21)19(23)15(22)8-12/h3-8,26H,10H2,1-2H3
InChIKeyCLEVHPGQHXHFEM-UHFFFAOYSA-N
XLogP3.64
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile (CID 142332099) is 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile is COc1ccc(Nc2c(C#N)c(=O)ccn2Cc2cc(F)c(F)c(F)c2)c(C)n1.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile?
The InChIKey is CLEVHPGQHXHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-11-16(3-4-18(25-11)29-2)26-20-13(9-24)17(28)5-6-27(20)10-12-7-14(21)19(23)15(22)8-12/h3-8,26H,10H2,1-2H3.
What are the key properties of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile?
2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile has a molecular weight of 400.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142332099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).