2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid

C13H11F2N5O3S — CID 134308907

IUPAC2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C13H11F2N5O3S/c14-7-3-8-9(5-18-11(8)17-4-7)12-19-6-10(15)13(20-12)16-1-2-24(21,22)23/h3-6H,1-2H2,(H,17,18)(H,16,19,20)(H,21,22,23)
InChIKeyDLIPNFCUAOKECV-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.60
Rot. Bonds5

About 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid

2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid (PubChem CID 134308907) has the molecular formula C13H11F2N5O3S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
PubChem CID134308907
Molecular FormulaC13H11F2N5O3S
Molecular Weight355.33 g/mol
Exact Mass355.06
IUPAC Name2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C13H11F2N5O3S/c14-7-3-8-9(5-18-11(8)17-4-7)12-19-6-10(15)13(20-12)16-1-2-24(21,22)23/h3-6H,1-2H2,(H,17,18)(H,16,19,20)(H,21,22,23)
InChIKeyDLIPNFCUAOKECV-UHFFFAOYSA-N
XLogP1.60
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.60
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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Related Compounds

(2S,3S)-3-[[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 139575595
(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
CID 71251242
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
CID 71533382
2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 118343746
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
N-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
CID 159838445
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 126733576
3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
CID 135244644

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid (CID 134308907) is 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The InChIKey is DLIPNFCUAOKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O3S/c14-7-3-8-9(5-18-11(8)17-4-7)12-19-6-10(15)13(20-12)16-1-2-24(21,22)23/h3-6H,1-2H2,(H,17,18)(H,16,19,20)(H,21,22,23).
What are the key properties of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid?
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid has a molecular weight of 355.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 134308907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).