5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

C21H10F5N9O — CID 58935828

IUPAC5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(C(F)(F)F)c(-c3nc(Nc4n[nH]c5c(F)cc(F)cc45)c4nccnc4n3)cc12
InChIInChI=1S/C21H10F5N9O/c22-7-3-10-14(12(23)4-7)33-34-17(10)31-19-15-18(28-2-1-27-15)29-16(30-19)8-5-9-13(32-35-20(9)36)6-11(8)21(24,25)26/h1-6H,(H2,32,35,36)(H2,28,29,30,31,33,34)
InChIKeyLNRIIYIKCBRUNZ-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.17
Rot. Bonds3

About 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935828) has the molecular formula C21H10F5N9O and a molecular weight of 499.36 g/mol. Its IUPAC name is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935828
Molecular FormulaC21H10F5N9O
Molecular Weight499.36 g/mol
Exact Mass499.09
IUPAC Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(C(F)(F)F)c(-c3nc(Nc4n[nH]c5c(F)cc(F)cc45)c4nccnc4n3)cc12
InChIInChI=1S/C21H10F5N9O/c22-7-3-10-14(12(23)4-7)33-34-17(10)31-19-15-18(28-2-1-27-15)29-16(30-19)8-5-9-13(32-35-20(9)36)6-11(8)21(24,25)26/h1-6H,(H2,32,35,36)(H2,28,29,30,31,33,34)
InChIKeyLNRIIYIKCBRUNZ-UHFFFAOYSA-N
XLogP4.17
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935828) is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(C(F)(F)F)c(-c3nc(Nc4n[nH]c5c(F)cc(F)cc45)c4nccnc4n3)cc12.
What is the InChIKey of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is LNRIIYIKCBRUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F5N9O/c22-7-3-10-14(12(23)4-7)33-34-17(10)31-19-15-18(28-2-1-27-15)29-16(30-19)8-5-9-13(32-35-20(9)36)6-11(8)21(24,25)26/h1-6H,(H2,32,35,36)(H2,28,29,30,31,33,34).
What are the key properties of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 499.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]pteridin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).