tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C36H47F3N8O5 — CID 156790911

About tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 156790911) has the molecular formula C36H47F3N8O5 and a molecular weight of 728.82 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 156790911
• Molecular Formula: C36H47F3N8O5
• Molecular Weight: 728.82 g/mol
• Exact Mass: 728.36
• IUPAC Name: tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CCc1cnn2c(N(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12
• InChI: InChI=1S/C36H47F3N8O5/c1-8-21-16-41-47-29(14-28(43-30(21)47)40-15-23-11-12-44(20-27(23)48)32(49)51-34(2,3)4)46(33(50)52-35(5,6)7)19-25-18-45-17-24(22-9-10-22)13-26(31(45)42-25)36(37,38)39/h13-14,16-18,22-23,27,48H,8-12,15,19-20H2,1-7H3,(H,40,43)/t23-,27+/m1/s1
• InChIKey: QNIDPRUTUQPHKR-KCWPFWIISA-N
• XLogP: 6.81
• TPSA: 138.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 156790911) is tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CCc1cnn2c(N(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12.

What is the InChIKey of tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is QNIDPRUTUQPHKR-KCWPFWIISA-N. The full InChI is InChI=1S/C36H47F3N8O5/c1-8-21-16-41-47-29(14-28(43-30(21)47)40-15-23-11-12-44(20-27(23)48)32(49)51-34(2,3)4)46(33(50)52-35(5,6)7)19-25-18-45-17-24(22-9-10-22)13-26(31(45)42-25)36(37,38)39/h13-14,16-18,22-23,27,48H,8-12,15,19-20H2,1-7H3,(H,40,43)/t23-,27+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 728.82 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[[7-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 156790911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).