2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide

C20H17F3N2O2S — CID 67521921

IUPAC2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccco1)c1cccnc1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H17F3N2O2S/c21-15-7-5-14(6-8-15)20(22,23)9-12-28-19-17(4-1-10-24-19)18(26)25-13-16-3-2-11-27-16/h1-8,10-11H,9,12-13H2,(H,25,26)
InChIKeyIAMKWWDFWPIRNN-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.02
Rot. Bonds8

About 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 67521921) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID67521921
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccco1)c1cccnc1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H17F3N2O2S/c21-15-7-5-14(6-8-15)20(22,23)9-12-28-19-17(4-1-10-24-19)18(26)25-13-16-3-2-11-27-16/h1-8,10-11H,9,12-13H2,(H,25,26)
InChIKeyIAMKWWDFWPIRNN-UHFFFAOYSA-N
XLogP5.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.02
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-(furan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide (CID 67521921) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccco1)c1cccnc1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is IAMKWWDFWPIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-15-7-5-14(6-8-15)20(22,23)9-12-28-19-17(4-1-10-24-19)18(26)25-13-16-3-2-11-27-16/h1-8,10-11H,9,12-13H2,(H,25,26).
What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide?
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 5.02, 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-(furan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67521921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).