tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate

C26H37F3N4O2 — CID 169049590

About tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 169049590) has the molecular formula C26H37F3N4O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 169049590
• Molecular Formula: C26H37F3N4O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.29
• IUPAC Name: tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
• SMILES: Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2C)c1C
• InChI: InChI=1S/C26H37F3N4O2/c1-15-11-12-32(24(34)35-25(4,5)6)14-20(15)23-16(2)17(3)30-22-13-21(31-33(22)23)18-7-9-19(10-8-18)26(27,28)29/h13,15,18-20H,7-12,14H2,1-6H3/t15-,18?,19?,20+/m0/s1
• InChIKey: DMCIVLBIQCROGV-VUVIGMMVSA-N
• XLogP: 6.54
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate (CID 169049590) is tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2C)c1C.

What is the InChIKey of tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate?

The InChIKey is DMCIVLBIQCROGV-VUVIGMMVSA-N. The full InChI is InChI=1S/C26H37F3N4O2/c1-15-11-12-32(24(34)35-25(4,5)6)14-20(15)23-16(2)17(3)30-22-13-21(31-33(22)23)18-7-9-19(10-8-18)26(27,28)29/h13,15,18-20H,7-12,14H2,1-6H3/t15-,18?,19?,20+/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate?

tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169049590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).