[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate

C23H28F3N7O4 — CID 24936422

IUPAC[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCCC4OC(=O)CN)n3)c2C1
InChIInChI=1S/C23H28F3N7O4/c1-22(2)7-13-17(14(34)8-22)18(23(24,25)26)32-33(13)21-29-10-11(19(28)36)20(31-21)30-12-5-3-4-6-15(12)37-16(35)9-27/h10,12,15H,3-9,27H2,1-2H3,(H2,28,36)(H,29,30,31)
InChIKeyLRVZOPISCOOWIB-UHFFFAOYSA-N
MW523.52 g/mol
LogP2.16
Rot. Bonds6

About [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate

[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 24936422) has the molecular formula C23H28F3N7O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
PubChem CID24936422
Molecular FormulaC23H28F3N7O4
Molecular Weight523.52 g/mol
Exact Mass523.22
IUPAC Name[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCCC4OC(=O)CN)n3)c2C1
InChIInChI=1S/C23H28F3N7O4/c1-22(2)7-13-17(14(34)8-22)18(23(24,25)26)32-33(13)21-29-10-11(19(28)36)20(31-21)30-12-5-3-4-6-15(12)37-16(35)9-27/h10,12,15H,3-9,27H2,1-2H3,(H2,28,36)(H,29,30,31)
InChIKeyLRVZOPISCOOWIB-UHFFFAOYSA-N
XLogP2.16
TPSA168.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate with MolForge

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Related Compounds

[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-(oxolan-3-ylamino)pyrimidine-5-carboxamide
CID 24937440
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
4-(Cyclopropylmethylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
CID 24937564
[2-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
CID 24937684
4-(Cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
CID 24937685
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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [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) is [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCCC4OC(=O)CN)n3)c2C1.
What is the InChIKey of [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?
The InChIKey is LRVZOPISCOOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4/c1-22(2)7-13-17(14(34)8-22)18(23(24,25)26)32-33(13)21-29-10-11(19(28)36)20(31-21)30-12-5-3-4-6-15(12)37-16(35)9-27/h10,12,15H,3-9,27H2,1-2H3,(H2,28,36)(H,29,30,31).
What are the key properties of [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?
[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 523.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 24936422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).