4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C22H28BrFN2O2 — CID 68798131

IUPAC4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C(=O)O)C(C)(C)CC
InChIInChI=1S/C22H28BrFN2O2/c1-6-8-18-22(20(27)28,21(4,5)7-2)19(16(12-25)13(3)26-18)15-10-9-14(24)11-17(15)23/h9-11,18-19,26H,6-8H2,1-5H3,(H,27,28)
InChIKeyYQDIVFJKVUGJGW-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.75
Rot. Bonds6

About 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68798131) has the molecular formula C22H28BrFN2O2 and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68798131
Molecular FormulaC22H28BrFN2O2
Molecular Weight451.38 g/mol
Exact Mass450.13
IUPAC Name4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C(=O)O)C(C)(C)CC
InChIInChI=1S/C22H28BrFN2O2/c1-6-8-18-22(20(27)28,21(4,5)7-2)19(16(12-25)13(3)26-18)15-10-9-14(24)11-17(15)23/h9-11,18-19,26H,6-8H2,1-5H3,(H,27,28)
InChIKeyYQDIVFJKVUGJGW-UHFFFAOYSA-N
XLogP5.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68798131) is 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C(=O)O)C(C)(C)CC.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is YQDIVFJKVUGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFN2O2/c1-6-8-18-22(20(27)28,21(4,5)7-2)19(16(12-25)13(3)26-18)15-10-9-14(24)11-17(15)23/h9-11,18-19,26H,6-8H2,1-5H3,(H,27,28).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 451.38 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68798131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).