6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

C25H23F3N4O3 — CID 71054326

IUPAC6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC(C)C)=C(N)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O3/c1-13(2)31-23(33)21-20(16-9-7-15(12-29)8-10-16)19(24(34)35)14(3)32(22(21)30)18-6-4-5-17(11-18)25(26,27)28/h4-11,13,20H,30H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyXPBQECLIBUKYQX-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.23
Rot. Bonds5

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

6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (PubChem CID 71054326) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
PubChem CID71054326
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC(C)C)=C(N)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O3/c1-13(2)31-23(33)21-20(16-9-7-15(12-29)8-10-16)19(24(34)35)14(3)32(22(21)30)18-6-4-5-17(11-18)25(26,27)28/h4-11,13,20H,30H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyXPBQECLIBUKYQX-UHFFFAOYSA-N
XLogP4.23
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 67558493
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
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
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
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
3-O-butyl 5-O-[(2S)-4-hydroxy-3-oxopentan-2-yl] 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 67556113
2-amino-4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxamide
CID 58922456
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 69353293
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (CID 71054326) is 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)C(C(=O)NC(C)C)=C(N)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The InChIKey is XPBQECLIBUKYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-13(2)31-23(33)21-20(16-9-7-15(12-29)8-10-16)19(24(34)35)14(3)32(22(21)30)18-6-4-5-17(11-18)25(26,27)28/h4-11,13,20H,30H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71054326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).