4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile

C28H23F3N2 — CID 139872989

IUPAC4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
SMILESCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C28H23F3N2/c1-2-18-4-10-23(33-17-18)11-5-19-6-12-24-22(13-19)9-8-21(28(24)31)7-3-20-14-26(29)25(16-32)27(30)15-20/h4,6,8-10,12-15,17H,2-3,5,7,11H2,1H3
InChIKeyDMGJERFNVIZTGV-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.66
Rot. Bonds7

About 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile

4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139872989) has the molecular formula C28H23F3N2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
PubChem CID139872989
Molecular FormulaC28H23F3N2
Molecular Weight444.50 g/mol
Exact Mass444.18
IUPAC Name4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
SMILESCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C28H23F3N2/c1-2-18-4-10-23(33-17-18)11-5-19-6-12-24-22(13-19)9-8-21(28(24)31)7-3-20-14-26(29)25(16-32)27(30)15-20/h4,6,8-10,12-15,17H,2-3,5,7,11H2,1H3
InChIKeyDMGJERFNVIZTGV-UHFFFAOYSA-N
XLogP6.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyridine
CID 139872731
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139871184
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
CID 139873534
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139872483
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139873560
2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873668
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
CID 139871614
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
CID 139873297
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyrimidine
CID 139875515
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139872467

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile (CID 139872989) is 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile is CCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is DMGJERFNVIZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2/c1-2-18-4-10-23(33-17-18)11-5-19-6-12-24-22(13-19)9-8-21(28(24)31)7-3-20-14-26(29)25(16-32)27(30)15-20/h4,6,8-10,12-15,17H,2-3,5,7,11H2,1H3.
What are the key properties of 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 444.50 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(5-ethyl-2-pyridinyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139872989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).