2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid

C16H15F3N2O4S — CID 119221761

IUPAC2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C16H15F3N2O4S/c1-9-12(15(23)24)5-11(25-9)7-21(2)14(22)8-26-13-4-3-10(6-20-13)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyDIJBVSNXJIEIRY-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.45
Rot. Bonds6

About 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119221761) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119221761
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C16H15F3N2O4S/c1-9-12(15(23)24)5-11(25-9)7-21(2)14(22)8-26-13-4-3-10(6-20-13)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyDIJBVSNXJIEIRY-UHFFFAOYSA-N
XLogP3.45
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid (CID 119221761) is 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is DIJBVSNXJIEIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-9-12(15(23)24)5-11(25-9)7-21(2)14(22)8-26-13-4-3-10(6-20-13)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119221761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).