4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid

C23H20F2N5O5S+ — CID 123367080

IUPAC4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)O)cc4)c23)c1F
InChIInChI=1S/C23H19F2N5O5S/c1-2-9-36(34,35)30-16-8-7-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-12(4-6-13)23(32)33/h3-8,10-11,30H,2,9H2,1H3,(H,32,33)(H2,26,27,28,29)/p+1
InChIKeyBMMODUTUZDDWCS-UHFFFAOYSA-O
MW516.51 g/mol
LogP3.48
Rot. Bonds9

About 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid

4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid (PubChem CID 123367080) has the molecular formula C23H20F2N5O5S+ and a molecular weight of 516.51 g/mol. Its IUPAC name is 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid
PubChem CID123367080
Molecular FormulaC23H20F2N5O5S+
Molecular Weight516.51 g/mol
Exact Mass516.11
IUPAC Name4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)O)cc4)c23)c1F
InChIInChI=1S/C23H19F2N5O5S/c1-2-9-36(34,35)30-16-8-7-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-12(4-6-13)23(32)33/h3-8,10-11,30H,2,9H2,1H3,(H,32,33)(H2,26,27,28,29)/p+1
InChIKeyBMMODUTUZDDWCS-UHFFFAOYSA-O
XLogP3.48
TPSA155.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Plx4032
CID 53438230
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
Vemurafenib impurity 5
CID 58087865
4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
CID 67991931
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid
CID 139369690
Ethyl 4-{3-[(ethenylsulfonyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629994
N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide
CID 24180720
3-amino-5-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529747

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid (CID 123367080) is 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)O)cc4)c23)c1F.
What is the InChIKey of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid?
The InChIKey is BMMODUTUZDDWCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19F2N5O5S/c1-2-9-36(34,35)30-16-8-7-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-12(4-6-13)23(32)33/h3-8,10-11,30H,2,9H2,1H3,(H,32,33)(H2,26,27,28,29)/p+1.
What are the key properties of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid?
4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid has a molecular weight of 516.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoic acid is sourced from PubChem (CID 123367080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).