2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C39H31F5N2O6S — CID 5139981

About 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 5139981) has the molecular formula C39H31F5N2O6S and a molecular weight of 750.74 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 5139981
• Molecular Formula: C39H31F5N2O6S
• Molecular Weight: 750.74 g/mol
• Exact Mass: 750.18
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CC1C(CSc2ncccc2C(=O)O)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H31F5N2O6S/c1-20-28(19-53-37-27(38(49)50)7-4-16-45-37)51-39(52-35(20)23-10-8-21(18-47)9-11-23)24-14-12-22(13-15-24)26-6-3-2-5-25(26)17-46-36(48)29-30(40)32(42)34(44)33(43)31(29)41/h2-16,20,28,35,39,47H,17-19H2,1H3,(H,46,48)(H,49,50)
• InChIKey: IQFJWYTWIFYBBQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.74
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 5139981) is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC1C(CSc2ncccc2C(=O)O)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is IQFJWYTWIFYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F5N2O6S/c1-20-28(19-53-37-27(38(49)50)7-4-16-45-37)51-39(52-35(20)23-10-8-21(18-47)9-11-23)24-14-12-22(13-15-24)26-6-3-2-5-25(26)17-46-36(48)29-30(40)32(42)34(44)33(43)31(29)41/h2-16,20,28,35,39,47H,17-19H2,1H3,(H,46,48)(H,49,50).

What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 750.74 g/mol, XLogP of 8.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 5139981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).