2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine

C28H21F4N — CID 139857102

IUPAC2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
SMILESCCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F4N/c1-2-3-19-5-9-23(33-17-19)10-6-20-13-25(29)24(26(30)14-20)11-7-18-4-8-21-15-27(31)28(32)16-22(21)12-18/h4-5,8-9,12-17H,2-3,6,10H2,1H3
InChIKeyVRUHGCZTVAMMGQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP6.93
Rot. Bonds5

About 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine (PubChem CID 139857102) has the molecular formula C28H21F4N and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
PubChem CID139857102
Molecular FormulaC28H21F4N
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
SMILESCCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F4N/c1-2-3-19-5-9-23(33-17-19)10-6-20-13-25(29)24(26(30)14-20)11-7-18-4-8-21-15-27(31)28(32)16-22(21)12-18/h4-5,8-9,12-17H,2-3,6,10H2,1H3
InChIKeyVRUHGCZTVAMMGQ-UHFFFAOYSA-N
XLogP6.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
CID 139858790
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
CID 139858515
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
CID 139857560
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857115
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857543
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139856759

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine?
The IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine (CID 139857102) is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine.
What is the SMILES notation for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine?
The canonical SMILES for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine is CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine?
The InChIKey is VRUHGCZTVAMMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N/c1-2-3-19-5-9-23(33-17-19)10-6-20-13-25(29)24(26(30)14-20)11-7-18-4-8-21-15-27(31)28(32)16-22(21)12-18/h4-5,8-9,12-17H,2-3,6,10H2,1H3.
What are the key properties of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine?
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine has a molecular weight of 447.48 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine is sourced from PubChem (CID 139857102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).