4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide

C22H19F4N7O2S — CID 58016707

IUPAC4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19F4N7O2S/c1-12(13-4-8-16(9-5-13)36(27,34)35)30-21-32-19-18(20(33-21)29-11-22(24,25)26)31-17(10-28-19)14-2-6-15(23)7-3-14/h2-10,12H,11H2,1H3,(H2,27,34,35)(H2,28,29,30,32,33)
InChIKeyWDEDKDSBZFRRFN-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.02
Rot. Bonds7

About 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide

4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58016707) has the molecular formula C22H19F4N7O2S and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID58016707
Molecular FormulaC22H19F4N7O2S
Molecular Weight521.50 g/mol
Exact Mass521.13
IUPAC Name4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19F4N7O2S/c1-12(13-4-8-16(9-5-13)36(27,34)35)30-21-32-19-18(20(33-21)29-11-22(24,25)26)31-17(10-28-19)14-2-6-15(23)7-3-14/h2-10,12H,11H2,1H3,(H2,27,34,35)(H2,28,29,30,32,33)
InChIKeyWDEDKDSBZFRRFN-UHFFFAOYSA-N
XLogP4.02
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide (CID 58016707) is 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide is CC(Nc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is WDEDKDSBZFRRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O2S/c1-12(13-4-8-16(9-5-13)36(27,34)35)30-21-32-19-18(20(33-21)29-11-22(24,25)26)31-17(10-28-19)14-2-6-15(23)7-3-14/h2-10,12H,11H2,1H3,(H2,27,34,35)(H2,28,29,30,32,33).
What are the key properties of 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide?
4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 521.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58016707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).