2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C20H22BrF3N4OS — CID 3123025

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
InChIInChI=1S/C20H22BrF3N4OS/c1-10-16(21)17(20(22,23)24)27-28(10)9-15(29)26-18-13(8-25)12-6-5-11(19(2,3)4)7-14(12)30-18/h11H,5-7,9H2,1-4H3,(H,26,29)
InChIKeyIBLBLGYRCZFBFN-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.70
Rot. Bonds3

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3123025) has the molecular formula C20H22BrF3N4OS and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3123025
Molecular FormulaC20H22BrF3N4OS
Molecular Weight503.39 g/mol
Exact Mass502.06
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
InChIInChI=1S/C20H22BrF3N4OS/c1-10-16(21)17(20(22,23)24)27-28(10)9-15(29)26-18-13(8-25)12-6-5-11(19(2,3)4)7-14(12)30-18/h11H,5-7,9H2,1-4H3,(H,26,29)
InChIKeyIBLBLGYRCZFBFN-UHFFFAOYSA-N
XLogP5.70
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3123025) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is IBLBLGYRCZFBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4OS/c1-10-16(21)17(20(22,23)24)27-28(10)9-15(29)26-18-13(8-25)12-6-5-11(19(2,3)4)7-14(12)30-18/h11H,5-7,9H2,1-4H3,(H,26,29).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 503.39 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3123025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).