5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

C22H16F3N7O — CID 58935876

IUPAC5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(C(F)(F)F)c(-c3cc(Nc4n[nH]c(C5CC5)n4)c4ccccc4n3)cc12
InChIInChI=1S/C22H16F3N7O/c23-22(24,25)14-8-18-13(20(33)31-29-18)7-12(14)17-9-16(11-3-1-2-4-15(11)26-17)27-21-28-19(30-32-21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,29,31,33)(H2,26,27,28,30,32)
InChIKeyCZESJFLSOWXPIQ-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.83
Rot. Bonds4

About 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935876) has the molecular formula C22H16F3N7O and a molecular weight of 451.41 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935876
Molecular FormulaC22H16F3N7O
Molecular Weight451.41 g/mol
Exact Mass451.14
IUPAC Name5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(C(F)(F)F)c(-c3cc(Nc4n[nH]c(C5CC5)n4)c4ccccc4n3)cc12
InChIInChI=1S/C22H16F3N7O/c23-22(24,25)14-8-18-13(20(33)31-29-18)7-12(14)17-9-16(11-3-1-2-4-15(11)26-17)27-21-28-19(30-32-21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,29,31,33)(H2,26,27,28,30,32)
InChIKeyCZESJFLSOWXPIQ-UHFFFAOYSA-N
XLogP4.83
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935876) is 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(C(F)(F)F)c(-c3cc(Nc4n[nH]c(C5CC5)n4)c4ccccc4n3)cc12.
What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is CZESJFLSOWXPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O/c23-22(24,25)14-8-18-13(20(33)31-29-18)7-12(14)17-9-16(11-3-1-2-4-15(11)26-17)27-21-28-19(30-32-21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,29,31,33)(H2,26,27,28,30,32).
What are the key properties of 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 451.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).