N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C17H17F3N4OS — CID 996303

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C17H17F3N4OS/c1-10-7-14(17(18,19)20)23-24(10)9-15(25)22-16-12(8-21)11-5-3-2-4-6-13(11)26-16/h7H,2-6,9H2,1H3,(H,22,25)
InChIKeyYQPZZHWFLMDIJP-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.05
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 996303) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID996303
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C17H17F3N4OS/c1-10-7-14(17(18,19)20)23-24(10)9-15(25)22-16-12(8-21)11-5-3-2-4-6-13(11)26-16/h7H,2-6,9H2,1H3,(H,22,25)
InChIKeyYQPZZHWFLMDIJP-UHFFFAOYSA-N
XLogP4.05
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 996303) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is YQPZZHWFLMDIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c1-10-7-14(17(18,19)20)23-24(10)9-15(25)22-16-12(8-21)11-5-3-2-4-6-13(11)26-16/h7H,2-6,9H2,1H3,(H,22,25).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 382.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 996303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).