(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate

C22H18FN3O2 — CID 90209303

IUPAC(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cn3)c(F)c2)nc1
InChIInChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-8-18(19(23)11-17)22(27)28-21-10-6-16(12-24)14-26-21/h5-11,13-14H,2-4H2,1H3
InChIKeyLRFPDFYESQHVSJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.72
Rot. Bonds6

About (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate

(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate (PubChem CID 90209303) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate
PubChem CID90209303
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cn3)c(F)c2)nc1
InChIInChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-8-18(19(23)11-17)22(27)28-21-10-6-16(12-24)14-26-21/h5-11,13-14H,2-4H2,1H3
InChIKeyLRFPDFYESQHVSJ-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

Analyze (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate with MolForge

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Related Compounds

[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
5-butyl-2-(3,4-difluorophenyl)pyridine
CID 70829894
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate?
The IUPAC name of (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate (CID 90209303) is (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate.
What is the SMILES notation for (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate?
The canonical SMILES for (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate is CCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cn3)c(F)c2)nc1.
What is the InChIKey of (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate?
The InChIKey is LRFPDFYESQHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-2-3-4-15-5-9-20(25-13-15)17-7-8-18(19(23)11-17)22(27)28-21-10-6-16(12-24)14-26-21/h5-11,13-14H,2-4H2,1H3.
What are the key properties of (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate?
(5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate 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 (5-cyano-2-pyridinyl) 4-(5-butyl-2-pyridinyl)-2-fluorobenzoate is sourced from PubChem (CID 90209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).