2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole

C34H42F3N3S2 — CID 159507281

IUPAC2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.Cc1c(C(C)C)sc2ccccc12.Cc1cc(C(C)C)cc(C)n1
InChIInChI=1S/C12H13F3N2S.C12H14S.C10H15N/c1-7(2)9-4-5-10(18-9)8-6-11(12(13,14)15)16-17(8)3;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-7(2)10-5-8(3)11-9(4)6-10/h4-7H,1-3H3;4-8H,1-3H3;5-7H,1-4H3
InChIKeyMADSTBIBNGXUOO-UHFFFAOYSA-N
MW613.86 g/mol
LogP11.45
Rot. Bonds4

About 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole

2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 159507281) has the molecular formula C34H42F3N3S2 and a molecular weight of 613.86 g/mol. Its IUPAC name is 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID159507281
Molecular FormulaC34H42F3N3S2
Molecular Weight613.86 g/mol
Exact Mass613.28
IUPAC Name2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.Cc1c(C(C)C)sc2ccccc12.Cc1cc(C(C)C)cc(C)n1
InChIInChI=1S/C12H13F3N2S.C12H14S.C10H15N/c1-7(2)9-4-5-10(18-9)8-6-11(12(13,14)15)16-17(8)3;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-7(2)10-5-8(3)11-9(4)6-10/h4-7H,1-3H3;4-8H,1-3H3;5-7H,1-4H3
InChIKeyMADSTBIBNGXUOO-UHFFFAOYSA-N
XLogP11.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093193
7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093194
1-Phenyl-6-thiophen-3-yl-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 102336500
1-(1-benzothiophen-2-yl)-6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 23398330
2-[5-(2,5-Dimethylthiophen-3-yl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 56598258
2-[5-(1-Benzothiophen-3-yl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 56598521
4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline
CID 70180044
4-(3,6-dihexylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 117624257
2-[5-(2,5-Dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine
CID 126491239
4-[3-(2-ethylhexyl)-1-benzothiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 126725929
4-(2,5-Dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780359
4-(4-Hexylthieno[2,3-b]thiophen-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780381

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole (CID 159507281) is 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole is CC(C)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.Cc1c(C(C)C)sc2ccccc12.Cc1cc(C(C)C)cc(C)n1.
What is the InChIKey of 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is MADSTBIBNGXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S.C12H14S.C10H15N/c1-7(2)9-4-5-10(18-9)8-6-11(12(13,14)15)16-17(8)3;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-7(2)10-5-8(3)11-9(4)6-10/h4-7H,1-3H3;4-8H,1-3H3;5-7H,1-4H3.
What are the key properties of 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole?
2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 613.86 g/mol, XLogP of 11.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 159507281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).