5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide

C19H21F3N6O3 — CID 24937686

IUPAC5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCOC4)n3)c2C1
InChIInChI=1S/C19H21F3N6O3/c1-18(2)5-10-13(11(29)6-18)15(19(20,21)22)27-28(10)12-7-24-14(16(23)30)17(26-12)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,25,26)
InChIKeyKQADXOXAJFOJHZ-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.14
Rot. Bonds4

About 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide (PubChem CID 24937686) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
PubChem CID24937686
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCOC4)n3)c2C1
InChIInChI=1S/C19H21F3N6O3/c1-18(2)5-10-13(11(29)6-18)15(19(20,21)22)27-28(10)12-7-24-14(16(23)30)17(26-12)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,25,26)
InChIKeyKQADXOXAJFOJHZ-UHFFFAOYSA-N
XLogP2.14
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide (CID 24937686) is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCOC4)n3)c2C1.
What is the InChIKey of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide?
The InChIKey is KQADXOXAJFOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3/c1-18(2)5-10-13(11(29)6-18)15(19(20,21)22)27-28(10)12-7-24-14(16(23)30)17(26-12)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,25,26).
What are the key properties of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide?
5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 24937686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).