4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid

C29H27F3N4O4S — CID 146634168

IUPAC4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNC(Cc3ccc(S(=O)(=O)O)cc3)C[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F3N4O4S/c1-36-28(10-11-34-36)19-4-8-22(25(31)14-19)29(37)35-27-16-33-20(12-17-2-6-21(7-3-17)41(38,39)40)15-23(27)18-5-9-24(30)26(32)13-18/h2-11,13-14,20,23,27,33H,12,15-16H2,1H3,(H,35,37)(H,38,39,40)/t20?,23-,27+/m0/s1
InChIKeyXUWDZUUXIYFZMK-XSZJPOJQSA-N
MW584.62 g/mol
LogP4.24
Rot. Bonds7

About 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid

4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid (PubChem CID 146634168) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid
PubChem CID146634168
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNC(Cc3ccc(S(=O)(=O)O)cc3)C[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F3N4O4S/c1-36-28(10-11-34-36)19-4-8-22(25(31)14-19)29(37)35-27-16-33-20(12-17-2-6-21(7-3-17)41(38,39)40)15-23(27)18-5-9-24(30)26(32)13-18/h2-11,13-14,20,23,27,33H,12,15-16H2,1H3,(H,35,37)(H,38,39,40)/t20?,23-,27+/m0/s1
InChIKeyXUWDZUUXIYFZMK-XSZJPOJQSA-N
XLogP4.24
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid (CID 146634168) is 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid is Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNC(Cc3ccc(S(=O)(=O)O)cc3)C[C@H]2c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid?
The InChIKey is XUWDZUUXIYFZMK-XSZJPOJQSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-36-28(10-11-34-36)19-4-8-22(25(31)14-19)29(37)35-27-16-33-20(12-17-2-6-21(7-3-17)41(38,39)40)15-23(27)18-5-9-24(30)26(32)13-18/h2-11,13-14,20,23,27,33H,12,15-16H2,1H3,(H,35,37)(H,38,39,40)/t20?,23-,27+/m0/s1.
What are the key properties of 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid?
4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid has a molecular weight of 584.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5S)-4-(3,4-difluorophenyl)-5-[[2-fluoro-4-(2-methylpyrazol-3-yl)benzoyl]amino]piperidin-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 146634168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).