2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid

C15H14F3N5O4S — CID 11697374

IUPAC2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCCS(=O)(=O)O)n3)ccc2N1
InChIInChI=1S/C15H14F3N5O4S/c16-15(17,18)10-7-20-14(23-13(10)19-3-4-28(25,26)27)21-9-1-2-11-8(5-9)6-12(24)22-11/h1-2,5,7H,3-4,6H2,(H,22,24)(H,25,26,27)(H2,19,20,21,23)
InChIKeyTYTWZMFMLUSMAD-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.03
Rot. Bonds6

About 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid

2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid (PubChem CID 11697374) has the molecular formula C15H14F3N5O4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
PubChem CID11697374
Molecular FormulaC15H14F3N5O4S
Molecular Weight417.37 g/mol
Exact Mass417.07
IUPAC Name2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCCS(=O)(=O)O)n3)ccc2N1
InChIInChI=1S/C15H14F3N5O4S/c16-15(17,18)10-7-20-14(23-13(10)19-3-4-28(25,26)27)21-9-1-2-11-8(5-9)6-12(24)22-11/h1-2,5,7H,3-4,6H2,(H,22,24)(H,25,26,27)(H2,19,20,21,23)
InChIKeyTYTWZMFMLUSMAD-UHFFFAOYSA-N
XLogP2.03
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
CID 161242905
5-[[4-[2-(2-hydroxyphenyl)ethylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 90867504
N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
CID 172818265
1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
CID 141256901
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
5-[[4-[(4-methylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10413120
5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10391756
5-[[4-[[2-(methylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 159617040
N-methyl-N-[3-methyl-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-pyridinyl]methanesulfonamide
CID 11692139

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid (CID 11697374) is 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid is O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCCS(=O)(=O)O)n3)ccc2N1.
What is the InChIKey of 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid?
The InChIKey is TYTWZMFMLUSMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4S/c16-15(17,18)10-7-20-14(23-13(10)19-3-4-28(25,26)27)21-9-1-2-11-8(5-9)6-12(24)22-11/h1-2,5,7H,3-4,6H2,(H,22,24)(H,25,26,27)(H2,19,20,21,23).
What are the key properties of 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid?
2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid has a molecular weight of 417.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 11697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).