2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide

C21H19F3N2O2S — CID 67521479

IUPAC2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2SCCC(F)(F)c2ccc(F)cc2)o1
InChIInChI=1S/C21H19F3N2O2S/c1-14-4-9-17(28-14)13-26-19(27)18-3-2-11-25-20(18)29-12-10-21(23,24)15-5-7-16(22)8-6-15/h2-9,11H,10,12-13H2,1H3,(H,26,27)
InChIKeyNSDTXWQHAIHMRK-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.33
Rot. Bonds8

About 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 67521479) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
PubChem CID67521479
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2SCCC(F)(F)c2ccc(F)cc2)o1
InChIInChI=1S/C21H19F3N2O2S/c1-14-4-9-17(28-14)13-26-19(27)18-3-2-11-25-20(18)29-12-10-21(23,24)15-5-7-16(22)8-6-15/h2-9,11H,10,12-13H2,1H3,(H,26,27)
InChIKeyNSDTXWQHAIHMRK-UHFFFAOYSA-N
XLogP5.33
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide (CID 67521479) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cccnc2SCCC(F)(F)c2ccc(F)cc2)o1.
What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is NSDTXWQHAIHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-14-4-9-17(28-14)13-26-19(27)18-3-2-11-25-20(18)29-12-10-21(23,24)15-5-7-16(22)8-6-15/h2-9,11H,10,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide?
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67521479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).