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

C24H21F2N5O5S — CID 58316887

IUPAC3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCc4cccc(C(=O)O)c4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-2-8-37(35,36)31-17-7-6-16(25)19(20(17)26)21(32)15-11-28-23-18(15)22(29-12-30-23)27-10-13-4-3-5-14(9-13)24(33)34/h3-7,9,11-12,31H,2,8,10H2,1H3,(H,33,34)(H2,27,28,29,30)
InChIKeyMTVLUWDYXVZTID-UHFFFAOYSA-N
MW529.53 g/mol
LogP3.93
Rot. Bonds10

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

3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid (PubChem CID 58316887) has the molecular formula C24H21F2N5O5S and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid
PubChem CID58316887
Molecular FormulaC24H21F2N5O5S
Molecular Weight529.53 g/mol
Exact Mass529.12
IUPAC Name3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCc4cccc(C(=O)O)c4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-2-8-37(35,36)31-17-7-6-16(25)19(20(17)26)21(32)15-11-28-23-18(15)22(29-12-30-23)27-10-13-4-3-5-14(9-13)24(33)34/h3-7,9,11-12,31H,2,8,10H2,1H3,(H,33,34)(H2,27,28,29,30)
InChIKeyMTVLUWDYXVZTID-UHFFFAOYSA-N
XLogP3.93
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid (CID 58316887) is 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCc4cccc(C(=O)O)c4)c23)c1F.
What is the InChIKey of 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is MTVLUWDYXVZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O5S/c1-2-8-37(35,36)31-17-7-6-16(25)19(20(17)26)21(32)15-11-28-23-18(15)22(29-12-30-23)27-10-13-4-3-5-14(9-13)24(33)34/h3-7,9,11-12,31H,2,8,10H2,1H3,(H,33,34)(H2,27,28,29,30).
What are the key properties of 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid?
3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 529.53 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 58316887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).