2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

C16H17F2N3OS — CID 75441743

IUPAC2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSC1CCc2c(F)cc(F)cc21
InChIInChI=1S/C16H17F2N3OS/c1-8-16(9(2)21-20-8)19-15(22)7-23-14-4-3-11-12(14)5-10(17)6-13(11)18/h5-6,14H,3-4,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyQIGUZIFZLLFKPA-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.66
Rot. Bonds4

About 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (PubChem CID 75441743) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
PubChem CID75441743
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSC1CCc2c(F)cc(F)cc21
InChIInChI=1S/C16H17F2N3OS/c1-8-16(9(2)21-20-8)19-15(22)7-23-14-4-3-11-12(14)5-10(17)6-13(11)18/h5-6,14H,3-4,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyQIGUZIFZLLFKPA-UHFFFAOYSA-N
XLogP3.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (CID 75441743) is 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is Cc1n[nH]c(C)c1NC(=O)CSC1CCc2c(F)cc(F)cc21.
What is the InChIKey of 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The InChIKey is QIGUZIFZLLFKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c1-8-16(9(2)21-20-8)19-15(22)7-23-14-4-3-11-12(14)5-10(17)6-13(11)18/h5-6,14H,3-4,7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide has a molecular weight of 337.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 75441743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).