5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid

C20H14F2N4O4S — CID 86639366

IUPAC5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
SMILESCc1nc(-c2cccc(F)c2)ncc1C(=O)Nn1cc(S(=O)(=O)O)c2cc(F)ccc21
InChIInChI=1S/C20H14F2N4O4S/c1-11-16(9-23-19(24-11)12-3-2-4-13(21)7-12)20(27)25-26-10-18(31(28,29)30)15-8-14(22)5-6-17(15)26/h2-10H,1H3,(H,25,27)(H,28,29,30)
InChIKeyKBJSIPQKALNNAG-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.32
Rot. Bonds4

About 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid

5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid (PubChem CID 86639366) has the molecular formula C20H14F2N4O4S and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid.

Molecular Properties

Compound Name5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
PubChem CID86639366
Molecular FormulaC20H14F2N4O4S
Molecular Weight444.42 g/mol
Exact Mass444.07
IUPAC Name5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
SMILESCc1nc(-c2cccc(F)c2)ncc1C(=O)Nn1cc(S(=O)(=O)O)c2cc(F)ccc21
InChIInChI=1S/C20H14F2N4O4S/c1-11-16(9-23-19(24-11)12-3-2-4-13(21)7-12)20(27)25-26-10-18(31(28,29)30)15-8-14(22)5-6-17(15)26/h2-10H,1H3,(H,25,27)(H,28,29,30)
InChIKeyKBJSIPQKALNNAG-UHFFFAOYSA-N
XLogP3.32
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
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 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid?
The IUPAC name of 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid (CID 86639366) is 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid.
What is the SMILES notation for 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid?
The canonical SMILES for 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid is Cc1nc(-c2cccc(F)c2)ncc1C(=O)Nn1cc(S(=O)(=O)O)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid?
The InChIKey is KBJSIPQKALNNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4S/c1-11-16(9-23-19(24-11)12-3-2-4-13(21)7-12)20(27)25-26-10-18(31(28,29)30)15-8-14(22)5-6-17(15)26/h2-10H,1H3,(H,25,27)(H,28,29,30).
What are the key properties of 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid?
5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid has a molecular weight of 444.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid is sourced from PubChem (CID 86639366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).