2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate

C22H26ClFN2O2 — CID 70323106

IUPAC2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate
SMILESCCC1=C(C(=O)OCC(C)(C)C)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1C
InChIInChI=1S/C22H26ClFN2O2/c1-7-18-20(21(27)28-12-22(3,4)5)19(16(11-25)13(2)26(18)6)15-9-8-14(24)10-17(15)23/h8-10,19H,7,12H2,1-6H3
InChIKeyVNMCRXAJCDQYHE-UHFFFAOYSA-N
MW404.91 g/mol
LogP5.56
Rot. Bonds4

About 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate

2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate (PubChem CID 70323106) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate
PubChem CID70323106
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate
SMILESCCC1=C(C(=O)OCC(C)(C)C)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1C
InChIInChI=1S/C22H26ClFN2O2/c1-7-18-20(21(27)28-12-22(3,4)5)19(16(11-25)13(2)26(18)6)15-9-8-14(24)10-17(15)23/h8-10,19H,7,12H2,1-6H3
InChIKeyVNMCRXAJCDQYHE-UHFFFAOYSA-N
XLogP5.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate (CID 70323106) is 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate is CCC1=C(C(=O)OCC(C)(C)C)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1C.
What is the InChIKey of 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate?
The InChIKey is VNMCRXAJCDQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-7-18-20(21(27)28-12-22(3,4)5)19(16(11-25)13(2)26(18)6)15-9-8-14(24)10-17(15)23/h8-10,19H,7,12H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate?
2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate has a molecular weight of 404.91 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 70323106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).