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

C17H16ClF3N4OS — CID 1023141

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C17H16ClF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26)/t8-/m1/s1
InChIKeyDDUNGHNYXCCRLE-MRVPVSSYSA-N
MW416.86 g/mol
LogP4.56
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 1023141) has the molecular formula C17H16ClF3N4OS and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID1023141
Molecular FormulaC17H16ClF3N4OS
Molecular Weight416.86 g/mol
Exact Mass416.07
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C17H16ClF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26)/t8-/m1/s1
InChIKeyDDUNGHNYXCCRLE-MRVPVSSYSA-N
XLogP4.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527328
4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
CID 996368
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2511324
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7028986
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 1023141) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is DDUNGHNYXCCRLE-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H16ClF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26)/t8-/m1/s1.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 416.86 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 1023141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).