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

C24H13F5N6O — CID 58935893

IUPAC5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3cc(Nc4n[nH]c5c(F)cc(F)cc45)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C24H13F5N6O/c25-10-7-13-21(14(26)8-10)33-34-22(13)31-17-9-18(30-15-4-2-1-3-11(15)17)12-5-6-16-19(23(36)35-32-16)20(12)24(27,28)29/h1-9H,(H2,32,35,36)(H2,30,31,33,34)
InChIKeyWIECLEVOWUHYDL-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.99
Rot. Bonds3

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

5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935893) has the molecular formula C24H13F5N6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935893
Molecular FormulaC24H13F5N6O
Molecular Weight496.40 g/mol
Exact Mass496.11
IUPAC Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3cc(Nc4n[nH]c5c(F)cc(F)cc45)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C24H13F5N6O/c25-10-7-13-21(14(26)8-10)33-34-22(13)31-17-9-18(30-15-4-2-1-3-11(15)17)12-5-6-16-19(23(36)35-32-16)20(12)24(27,28)29/h1-9H,(H2,32,35,36)(H2,30,31,33,34)
InChIKeyWIECLEVOWUHYDL-UHFFFAOYSA-N
XLogP5.99
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935893) is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3cc(Nc4n[nH]c5c(F)cc(F)cc45)c4ccccc4n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is WIECLEVOWUHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F5N6O/c25-10-7-13-21(14(26)8-10)33-34-22(13)31-17-9-18(30-15-4-2-1-3-11(15)17)12-5-6-16-19(23(36)35-32-16)20(12)24(27,28)29/h1-9H,(H2,32,35,36)(H2,30,31,33,34).
What are the key properties of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 496.40 g/mol, XLogP of 5.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).