5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide

C32H26F2N4O6S — CID 56644964

About 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide

5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 56644964) has the molecular formula C32H26F2N4O6S and a molecular weight of 632.65 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 56644964
• Molecular Formula: C32H26F2N4O6S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.15
• IUPAC Name: 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Sc2ncnc3cc4c(cc23)OCCOCCOCCO4)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C32H26F2N4O6S/c33-20-3-1-19(2-4-20)23-16-35-17-24(30(23)39)31(40)38-21-5-6-29(25(34)13-21)45-32-22-14-27-28(15-26(22)36-18-37-32)44-12-10-42-8-7-41-9-11-43-27/h1-6,13-18H,7-12H2,(H,35,39)(H,38,40)
• InChIKey: WHRDETPRZORNCV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide (CID 56644964) is 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide is O=C(Nc1ccc(Sc2ncnc3cc4c(cc23)OCCOCCOCCO4)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide?

The InChIKey is WHRDETPRZORNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O6S/c33-20-3-1-19(2-4-20)23-16-35-17-24(30(23)39)31(40)38-21-5-6-29(25(34)13-21)45-32-22-14-27-28(15-26(22)36-18-37-32)44-12-10-42-8-7-41-9-11-43-27/h1-6,13-18H,7-12H2,(H,35,39)(H,38,40).

What are the key properties of 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide?

5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 632.65 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-[3-fluoro-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylsulfanyl)phenyl]-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 56644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).