ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

C26H37F3N4O2 — CID 153407199

About ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 153407199) has the molecular formula C26H37F3N4O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
• PubChem CID: 153407199
• Molecular Formula: C26H37F3N4O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.29
• IUPAC Name: ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
• InChI: InChI=1S/C26H37F3N4O2/c1-6-35-24(34)25(5)12-7-13-32(15-25)23-22(16(2)3)17(4)30-21-14-20(31-33(21)23)18-8-10-19(11-9-18)26(27,28)29/h14,16,18-19H,6-13,15H2,1-5H3/t18?,19?,25-/m1/s1
• InChIKey: RZGZQFJYQLKCEU-ZPHNUYGRSA-N
• XLogP: 6.17
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 153407199) is ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1.

What is the InChIKey of ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?

The InChIKey is RZGZQFJYQLKCEU-ZPHNUYGRSA-N. The full InChI is InChI=1S/C26H37F3N4O2/c1-6-35-24(34)25(5)12-7-13-32(15-25)23-22(16(2)3)17(4)30-21-14-20(31-33(21)23)18-8-10-19(11-9-18)26(27,28)29/h14,16,18-19H,6-13,15H2,1-5H3/t18?,19?,25-/m1/s1.

What are the key properties of ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?

ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 153407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).