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

C21H25F3N6O3 — CID 24937689

IUPAC5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCCCC4O)n3)c2C1
InChIInChI=1S/C21H25F3N6O3/c1-20(2)7-11-15(13(32)8-20)17(21(22,23)24)29-30(11)14-9-26-16(18(25)33)19(28-14)27-10-5-3-4-6-12(10)31/h9-10,12,31H,3-8H2,1-2H3,(H2,25,33)(H,27,28)
InChIKeyBODSORXGIMDRBT-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.65
Rot. Bonds4

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

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (PubChem CID 24937689) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
PubChem CID24937689
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCCCC4O)n3)c2C1
InChIInChI=1S/C21H25F3N6O3/c1-20(2)7-11-15(13(32)8-20)17(21(22,23)24)29-30(11)14-9-26-16(18(25)33)19(28-14)27-10-5-3-4-6-12(10)31/h9-10,12,31H,3-8H2,1-2H3,(H2,25,33)(H,27,28)
InChIKeyBODSORXGIMDRBT-UHFFFAOYSA-N
XLogP2.65
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936422
[2-[[3-Carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936551
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 24937441
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24937560
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24937561
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide
CID 24937562
[4-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24937563
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
CID 24937686
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 24937687
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 24937688
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclopentyl)amino]pyrazine-2-carboxamide
CID 24937816
[4-[[3-Carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 24937817

Frequently Asked Questions

What is the IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (CID 24937689) is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCCCC4O)n3)c2C1.
What is the InChIKey of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The InChIKey is BODSORXGIMDRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-20(2)7-11-15(13(32)8-20)17(21(22,23)24)29-30(11)14-9-26-16(18(25)33)19(28-14)27-10-5-3-4-6-12(10)31/h9-10,12,31H,3-8H2,1-2H3,(H2,25,33)(H,27,28).
What are the key properties of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 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-[(2-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 24937689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).