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

C21H25F3N6O3 — CID 24937560

IUPAC2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCC(O)CC4)n3)c2C1
InChIInChI=1S/C21H25F3N6O3/c1-20(2)7-13-15(14(32)8-20)16(21(22,23)24)29-30(13)19-26-9-12(17(25)33)18(28-19)27-10-3-5-11(31)6-4-10/h9-11,31H,3-8H2,1-2H3,(H2,25,33)(H,26,27,28)
InChIKeyUXHXNXUXGFCPOG-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.65
Rot. Bonds4

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

2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 24937560) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID24937560
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCC(O)CC4)n3)c2C1
InChIInChI=1S/C21H25F3N6O3/c1-20(2)7-13-15(14(32)8-20)16(21(22,23)24)29-30(13)19-26-9-12(17(25)33)18(28-19)27-10-3-5-11(31)6-4-10/h9-11,31H,3-8H2,1-2H3,(H2,25,33)(H,26,27,28)
InChIKeyUXHXNXUXGFCPOG-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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Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 24937560) is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCC(O)CC4)n3)c2C1.
What is the InChIKey of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is UXHXNXUXGFCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-20(2)7-13-15(14(32)8-20)16(21(22,23)24)29-30(13)19-26-9-12(17(25)33)18(28-19)27-10-3-5-11(31)6-4-10/h9-11,31H,3-8H2,1-2H3,(H2,25,33)(H,26,27,28).
What are the key properties of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-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 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 24937560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).