5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

C23H15F3N10O — CID 58936223

IUPAC5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNc1cncc(-c2nc(Nc3n[nH]c4ccccc34)nc(-c3cc4c(=O)[nH][nH]c4cc3C(F)(F)F)n2)c1
InChIInChI=1S/C23H15F3N10O/c24-23(25,26)15-7-17-14(21(37)36-34-17)6-13(15)19-29-18(10-5-11(27)9-28-8-10)30-22(31-19)32-20-12-3-1-2-4-16(12)33-35-20/h1-9H,27H2,(H2,34,36,37)(H2,29,30,31,32,33,35)
InChIKeySARMMNBWVXASBC-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.99
Rot. Bonds4

About 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936223) has the molecular formula C23H15F3N10O and a molecular weight of 504.44 g/mol. Its IUPAC name is 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58936223
Molecular FormulaC23H15F3N10O
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC Name5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNc1cncc(-c2nc(Nc3n[nH]c4ccccc34)nc(-c3cc4c(=O)[nH][nH]c4cc3C(F)(F)F)n2)c1
InChIInChI=1S/C23H15F3N10O/c24-23(25,26)15-7-17-14(21(37)36-34-17)6-13(15)19-29-18(10-5-11(27)9-28-8-10)30-22(31-19)32-20-12-3-1-2-4-16(12)33-35-20/h1-9H,27H2,(H2,34,36,37)(H2,29,30,31,32,33,35)
InChIKeySARMMNBWVXASBC-UHFFFAOYSA-N
XLogP3.99
TPSA166.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936223) is 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is Nc1cncc(-c2nc(Nc3n[nH]c4ccccc34)nc(-c3cc4c(=O)[nH][nH]c4cc3C(F)(F)F)n2)c1.
What is the InChIKey of 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is SARMMNBWVXASBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N10O/c24-23(25,26)15-7-17-14(21(37)36-34-17)6-13(15)19-29-18(10-5-11(27)9-28-8-10)30-22(31-19)32-20-12-3-1-2-4-16(12)33-35-20/h1-9H,27H2,(H2,34,36,37)(H2,29,30,31,32,33,35).
What are the key properties of 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 504.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-amino-3-pyridinyl)-6-(1H-indazol-3-ylamino)-1,3,5-triazin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).