4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C21H19F3N3S2- — CID 140780381

IUPAC4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2sccc12
InChIInChI=1S/C21H19F3N3S2/c1-2-3-4-5-6-14-15-8-10-28-20(15)29-19(14)13-7-9-25-16(11-13)17-12-18(27-26-17)21(22,23)24/h7-12H,2-6H2,1H3/q-1
InChIKeyASCSTAVJDKTYRP-UHFFFAOYSA-N
MW434.53 g/mol
LogP7.19
Rot. Bonds7

About 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780381) has the molecular formula C21H19F3N3S2- and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780381
Molecular FormulaC21H19F3N3S2-
Molecular Weight434.53 g/mol
Exact Mass434.10
IUPAC Name4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2sccc12
InChIInChI=1S/C21H19F3N3S2/c1-2-3-4-5-6-14-15-8-10-28-20(15)29-19(14)13-7-9-25-16(11-13)17-12-18(27-26-17)21(22,23)24/h7-12H,2-6H2,1H3/q-1
InChIKeyASCSTAVJDKTYRP-UHFFFAOYSA-N
XLogP7.19
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1-Methylpyrazol-4-yl)thiophen-2-yl]pyridine
CID 145989761
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
US20230339900, Example 118
CID 162760816
US20230339900, Example 145
CID 162760955
4-(1-Thiophen-2-ylpyrazol-4-yl)quinoline
CID 70681380
2-Phenyl-6-thiophen-3-ylpyrazolo[4,3-c]pyridine
CID 145985931
4-Methyl-2-phenyl-6-thiophen-3-ylpyrazolo[4,3-c]pyridine
CID 145986186
1-[(6-Fluoropyridin-3-yl)methyl]-6-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[4,3-b]pyridine
CID 155399972
US20230339900, Example 132
CID 162761084
US10034861, Example 65
CID 132273363
5-(1-Methylpyrazol-3-yl)-3-pyridin-4-ylthieno[3,2-b]pyridine
CID 171934756
N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
CID 25806234

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780381) is 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCCc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2sccc12.
What is the InChIKey of 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is ASCSTAVJDKTYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N3S2/c1-2-3-4-5-6-14-15-8-10-28-20(15)29-19(14)13-7-9-25-16(11-13)17-12-18(27-26-17)21(22,23)24/h7-12H,2-6H2,1H3/q-1.
What are the key properties of 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 434.53 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).