(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate

C22H18FN3O2 — CID 90209311

IUPAC(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)nc2)nc1
InChIInChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-10-21(26-14-17)22(27)28-18-8-6-16(12-24)19(23)11-18/h5-11,13-14H,2-4H2,1H3
InChIKeyFUPDEQFMUWRDJC-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.72
Rot. Bonds6

About (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate

(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate (PubChem CID 90209311) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
PubChem CID90209311
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)nc2)nc1
InChIInChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-10-21(26-14-17)22(27)28-18-8-6-16(12-24)19(23)11-18/h5-11,13-14H,2-4H2,1H3
InChIKeyFUPDEQFMUWRDJC-UHFFFAOYSA-N
XLogP4.72
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
CID 70350397
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate
CID 90209303
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
CID 70350433
(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid
CID 160641994
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate (CID 90209311) is (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate is CCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)nc2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate?
The InChIKey is FUPDEQFMUWRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-10-21(26-14-17)22(27)28-18-8-6-16(12-24)19(23)11-18/h5-11,13-14H,2-4H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate?
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 90209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).