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

C23H19F2N5O5S — CID 58316983

IUPAC4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(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)
InChIKeyBMMODUTUZDDWCS-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.06
Rot. Bonds9

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

4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 58316983) has the molecular formula C23H19F2N5O5S and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID58316983
Molecular FormulaC23H19F2N5O5S
Molecular Weight515.50 g/mol
Exact Mass515.11
IUPAC Name4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(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)
InChIKeyBMMODUTUZDDWCS-UHFFFAOYSA-N
XLogP4.06
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 58316983) is 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-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-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(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-4-yl]amino]benzoic acid?
The InChIKey is BMMODUTUZDDWCS-UHFFFAOYSA-N. 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).
What are the key properties of 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 515.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-4-yl]amino]benzoic acid is sourced from PubChem (CID 58316983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).