4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C25H25F3N3S- — CID 140780387

IUPAC4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2ccccc12
InChIInChI=1S/C25H25F3N3S/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3/q-1
InChIKeyNOJKLFCXJMQLKI-UHFFFAOYSA-N
MW456.56 g/mol
LogP7.76
Rot. Bonds8

About 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780387) has the molecular formula C25H25F3N3S- and a molecular weight of 456.56 g/mol. Its IUPAC name is 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780387
Molecular FormulaC25H25F3N3S-
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2ccccc12
InChIInChI=1S/C25H25F3N3S/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3/q-1
InChIKeyNOJKLFCXJMQLKI-UHFFFAOYSA-N
XLogP7.76
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
(-)-(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
(-)-(R)-2-(3-(1-(2-fluoropyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695591
rac-N,N-dimethyl-2-(3-(1-(4-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11702578

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780387) is 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)sc2ccccc12.
What is the InChIKey of 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is NOJKLFCXJMQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N3S/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3/q-1.
What are the key properties of 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 456.56 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).