ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C30H32F3N7O3 — CID 69023441

About ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 69023441) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 69023441
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCC(CNc3cc(-n4nc(C(F)(F)F)c5c4CC(C)(C)CC5=O)ccc3C#N)CC2)nc1
• InChI: InChI=1S/C30H32F3N7O3/c1-4-43-27(42)20-16-36-28(37-17-20)39-9-7-18(8-10-39)15-35-22-11-21(6-5-19(22)14-34)40-23-12-29(2,3)13-24(41)25(23)26(38-40)30(31,32)33/h5-6,11,16-18,35H,4,7-10,12-13,15H2,1-3H3
• InChIKey: LQYZNZUYUMMHQX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 69023441) is ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CNc3cc(-n4nc(C(F)(F)F)c5c4CC(C)(C)CC5=O)ccc3C#N)CC2)nc1.

What is the InChIKey of ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is LQYZNZUYUMMHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-4-43-27(42)20-16-36-28(37-17-20)39-9-7-18(8-10-39)15-35-22-11-21(6-5-19(22)14-34)40-23-12-29(2,3)13-24(41)25(23)26(38-40)30(31,32)33/h5-6,11,16-18,35H,4,7-10,12-13,15H2,1-3H3.

What are the key properties of ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 595.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 69023441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).