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

C39H31F5N2O6S — CID 6684951

IUPAC2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESC[C@H]1[C@@H](CSc2ncccc2C(=O)O)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C39H31F5N2O6S/c1-20-28(19-53-37-27(38(49)50)9-4-14-45-37)51-39(52-35(20)23-12-10-21(18-47)11-13-23)26-8-3-7-25(16-26)24-6-2-5-22(15-24)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)/t20-,28+,35+,39+/m0/s1
InChIKeyQMBDZGXJQCOAAN-YPZGZBFCSA-N
MW750.74 g/mol
LogP8.15
Rot. Bonds11

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

2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6684951) has the molecular formula C39H31F5N2O6S and a molecular weight of 750.74 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID6684951
Molecular FormulaC39H31F5N2O6S
Molecular Weight750.74 g/mol
Exact Mass750.18
IUPAC Name2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESC[C@H]1[C@@H](CSc2ncccc2C(=O)O)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C39H31F5N2O6S/c1-20-28(19-53-37-27(38(49)50)9-4-14-45-37)51-39(52-35(20)23-12-10-21(18-47)11-13-23)26-8-3-7-25(16-26)24-6-2-5-22(15-24)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)/t20-,28+,35+,39+/m0/s1
InChIKeyQMBDZGXJQCOAAN-YPZGZBFCSA-N
XLogP8.15
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.74
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6684947
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
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6682884
2-[[2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3389342
2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4232565
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6687480
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3274574
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6690811
2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4115804
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4087109
2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6690602
N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 4255469

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(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-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6684951) is 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(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-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(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-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is C[C@H]1[C@@H](CSc2ncccc2C(=O)O)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is QMBDZGXJQCOAAN-YPZGZBFCSA-N. The full InChI is InChI=1S/C39H31F5N2O6S/c1-20-28(19-53-37-27(38(49)50)9-4-14-45-37)51-39(52-35(20)23-12-10-21(18-47)11-13-23)26-8-3-7-25(16-26)24-6-2-5-22(15-24)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)/t20-,28+,35+,39+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(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-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(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 6684951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).