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

C17H17F3N4OS — CID 996282

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 996282) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 996282
• Molecular Formula: C17H17F3N4OS
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.11
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
• InChI: InChI=1S/C17H17F3N4OS/c1-9-3-4-11-12(7-21)16(26-13(11)5-9)22-15(25)8-24-10(2)6-14(23-24)17(18,19)20/h6,9H,3-5,8H2,1-2H3,(H,22,25)/t9-/m1/s1
• InChIKey: RAYKTLDTGAMCMG-SECBINFHSA-N
• XLogP: 3.91
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 996282) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2.

What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is RAYKTLDTGAMCMG-SECBINFHSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c1-9-3-4-11-12(7-21)16(26-13(11)5-9)22-15(25)8-24-10(2)6-14(23-24)17(18,19)20/h6,9H,3-5,8H2,1-2H3,(H,22,25)/t9-/m1/s1.

What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 382.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 996282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).