N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C23H20FN3O2S — CID 4680052

About N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 4680052) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 4680052
• Molecular Formula: C23H20FN3O2S
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.13
• IUPAC Name: N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccc(F)cc2)c1C
• InChI: InChI=1S/C23H20FN3O2S/c1-14-15(2)30-23(27-22(28)18-6-5-13-29-18)20(14)21(16-8-10-17(24)11-9-16)26-19-7-3-4-12-25-19/h3-13,21H,1-2H3,(H,25,26)(H,27,28)
• InChIKey: PGMOVKKQWIMAEY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 4680052) is N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccc(F)cc2)c1C.

What is the InChIKey of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is PGMOVKKQWIMAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-14-15(2)30-23(27-22(28)18-6-5-13-29-18)20(14)21(16-8-10-17(24)11-9-16)26-19-7-3-4-12-25-19/h3-13,21H,1-2H3,(H,25,26)(H,27,28).

What are the key properties of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4680052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).