4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine

C27H20F6N2S2 — CID 102108113

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
SMILESCc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1
InChIInChI=1S/C27H20F6N2S2/c1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18/h5-12H,1-4H3
InChIKeySQDUEXQTJMQRTM-UHFFFAOYSA-N
MW550.59 g/mol
LogP9.00
Rot. Bonds4

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine

4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine (PubChem CID 102108113) has the molecular formula C27H20F6N2S2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
PubChem CID102108113
Molecular FormulaC27H20F6N2S2
Molecular Weight550.59 g/mol
Exact Mass550.10
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
SMILESCc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1
InChIInChI=1S/C27H20F6N2S2/c1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18/h5-12H,1-4H3
InChIKeySQDUEXQTJMQRTM-UHFFFAOYSA-N
XLogP9.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine with MolForge

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Related Compounds

Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
2-[5-(2-Pyridyl)-2-thienyl]pyridine
CID 2801704
(-)-(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
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378
rac-N,N-dimethyl-2-(3-(1-(4-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11702578
(-)-(R)-2-(3-(1-(3-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884152
Cyp17-IN-1
CID 137635843

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine (CID 102108113) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine is Cc1cc(-c2cc(C3=C(c4cc(-c5ccnc(C)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)ccn1.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine?
The InChIKey is SQDUEXQTJMQRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2S2/c1-13-9-17(5-7-34-13)21-11-19(15(3)36-21)23-24(26(30,31)27(32,33)25(23,28)29)20-12-22(37-16(20)4)18-6-8-35-14(2)10-18/h5-12H,1-4H3.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine?
4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine has a molecular weight of 550.59 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine is sourced from PubChem (CID 102108113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).