2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine

C23H18F6N2S — CID 102497020

IUPAC2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine
SMILESCc1cc(C2=C(c3nc(-c4ccccn4)c(C)cc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C23H18F6N2S/c1-11-9-12(2)20(31-19(11)16-7-5-6-8-30-16)18-17(15-10-13(3)32-14(15)4)21(24,25)23(28,29)22(18,26)27/h5-10H,1-4H3
InChIKeyGYBBQZFEXSACDI-UHFFFAOYSA-N
MW468.47 g/mol
LogP7.27
Rot. Bonds3

About 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine

2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine (PubChem CID 102497020) has the molecular formula C23H18F6N2S and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine
PubChem CID102497020
Molecular FormulaC23H18F6N2S
Molecular Weight468.47 g/mol
Exact Mass468.11
IUPAC Name2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine
SMILESCc1cc(C2=C(c3nc(-c4ccccn4)c(C)cc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C23H18F6N2S/c1-11-9-12(2)20(31-19(11)16-7-5-6-8-30-16)18-17(15-10-13(3)32-14(15)4)21(24,25)23(28,29)22(18,26)27/h5-10H,1-4H3
InChIKeyGYBBQZFEXSACDI-UHFFFAOYSA-N
XLogP7.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-(3-methylthiophen-2-yl)pyridine
CID 11148236
Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
3-(3-Methylthiophen-2-yl)pyridine
CID 23646069
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
2-[5-(2-Pyridyl)-2-thienyl]pyridine
CID 2801704
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
2-(Pyridin-3-ylmethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 947049
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine (CID 102497020) is 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine is Cc1cc(C2=C(c3nc(-c4ccccn4)c(C)cc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine?
The InChIKey is GYBBQZFEXSACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2S/c1-11-9-12(2)20(31-19(11)16-7-5-6-8-30-16)18-17(15-10-13(3)32-14(15)4)21(24,25)23(28,29)22(18,26)27/h5-10H,1-4H3.
What are the key properties of 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine?
2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine has a molecular weight of 468.47 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine is sourced from PubChem (CID 102497020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).