5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

C23H19F3N4O3 — CID 67558493

IUPAC5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCNC1=C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3/c1-12-17(22(32)33)18(14-8-6-13(11-27)7-9-14)19(20(28)31)21(29-2)30(12)16-5-3-4-15(10-16)23(24,25)26/h3-10,18,29H,1-2H3,(H2,28,31)(H,32,33)
InChIKeyXJGULKPNIVLSLP-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.46
Rot. Bonds5

About 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (PubChem CID 67558493) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
PubChem CID67558493
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCNC1=C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3/c1-12-17(22(32)33)18(14-8-6-13(11-27)7-9-14)19(20(28)31)21(29-2)30(12)16-5-3-4-15(10-16)23(24,25)26/h3-10,18,29H,1-2H3,(H2,28,31)(H,32,33)
InChIKeyXJGULKPNIVLSLP-UHFFFAOYSA-N
XLogP3.46
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933
2-amino-4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxamide
CID 58922456
4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 123957699
5-O-ethyl 3-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922405
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922517
5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922512
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922450

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (CID 67558493) is 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is CNC1=C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The InChIKey is XJGULKPNIVLSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-12-17(22(32)33)18(14-8-6-13(11-27)7-9-14)19(20(28)31)21(29-2)30(12)16-5-3-4-15(10-16)23(24,25)26/h3-10,18,29H,1-2H3,(H2,28,31)(H,32,33).
What are the key properties of 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67558493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).