4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one

C23H15F5N6O3 — CID 175801000

IUPAC4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one
SMILESCn1cc2cc(-c3nc4c(-c5ccc(OC(F)F)cc5)nc(OCC(F)(F)F)nc4[nH]c3=O)ccc2n1
InChIInChI=1S/C23H15F5N6O3/c1-34-9-13-8-12(4-7-15(13)33-34)17-20(35)31-19-18(29-17)16(30-22(32-19)36-10-23(26,27)28)11-2-5-14(6-3-11)37-21(24)25/h2-9,21H,10H2,1H3,(H,30,31,32,35)
InChIKeyWTKKBRMPZIZIBD-UHFFFAOYSA-N
MW518.40 g/mol
LogP4.48
Rot. Bonds6

About 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one

4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one (PubChem CID 175801000) has the molecular formula C23H15F5N6O3 and a molecular weight of 518.40 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one
PubChem CID175801000
Molecular FormulaC23H15F5N6O3
Molecular Weight518.40 g/mol
Exact Mass518.11
IUPAC Name4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one
SMILESCn1cc2cc(-c3nc4c(-c5ccc(OC(F)F)cc5)nc(OCC(F)(F)F)nc4[nH]c3=O)ccc2n1
InChIInChI=1S/C23H15F5N6O3/c1-34-9-13-8-12(4-7-15(13)33-34)17-20(35)31-19-18(29-17)16(30-22(32-19)36-10-23(26,27)28)11-2-5-14(6-3-11)37-21(24)25/h2-9,21H,10H2,1H3,(H,30,31,32,35)
InChIKeyWTKKBRMPZIZIBD-UHFFFAOYSA-N
XLogP4.48
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one (CID 175801000) is 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one is Cn1cc2cc(-c3nc4c(-c5ccc(OC(F)F)cc5)nc(OCC(F)(F)F)nc4[nH]c3=O)ccc2n1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one?
The InChIKey is WTKKBRMPZIZIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N6O3/c1-34-9-13-8-12(4-7-15(13)33-34)17-20(35)31-19-18(29-17)16(30-22(32-19)36-10-23(26,27)28)11-2-5-14(6-3-11)37-21(24)25/h2-9,21H,10H2,1H3,(H,30,31,32,35).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one?
4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one has a molecular weight of 518.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one is sourced from PubChem (CID 175801000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).