5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C24H15F3N8O — CID 58935773

IUPAC5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)cc(-c4ccccn4)n3)c(C(F)(F)F)c12
InChIInChI=1S/C24H15F3N8O/c25-24(26,27)20-13(8-9-16-19(20)23(36)35-33-16)21-29-17(15-7-3-4-10-28-15)11-18(30-21)31-22-12-5-1-2-6-14(12)32-34-22/h1-11H,(H2,33,35,36)(H2,29,30,31,32,34)
InChIKeyFRRIQBUXDUCKJH-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.01
Rot. Bonds4

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

5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935773) has the molecular formula C24H15F3N8O and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935773
Molecular FormulaC24H15F3N8O
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC Name5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)cc(-c4ccccn4)n3)c(C(F)(F)F)c12
InChIInChI=1S/C24H15F3N8O/c25-24(26,27)20-13(8-9-16-19(20)23(36)35-33-16)21-29-17(15-7-3-4-10-28-15)11-18(30-21)31-22-12-5-1-2-6-14(12)32-34-22/h1-11H,(H2,33,35,36)(H2,29,30,31,32,34)
InChIKeyFRRIQBUXDUCKJH-UHFFFAOYSA-N
XLogP5.01
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935773) is 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)cc(-c4ccccn4)n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is FRRIQBUXDUCKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N8O/c25-24(26,27)20-13(8-9-16-19(20)23(36)35-33-16)21-29-17(15-7-3-4-10-28-15)11-18(30-21)31-22-12-5-1-2-6-14(12)32-34-22/h1-11H,(H2,33,35,36)(H2,29,30,31,32,34).
What are the key properties of 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 488.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indazol-3-ylamino)-6-pyridin-2-ylpyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).