tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C32H39F3N6O6 — CID 175153161

About tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 175153161) has the molecular formula C32H39F3N6O6 and a molecular weight of 660.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 175153161
• Molecular Formula: C32H39F3N6O6
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.29
• IUPAC Name: tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CN1N=C2CCN(C(=O)C(COc3cccc(C(F)(F)F)n3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C32H39F3N6O6/c1-29(2,3)47-28(45)38-30(4,5)26(43)36-21(18-46-24-14-10-13-23(37-24)32(33,34)35)25(42)41-16-15-22-31(19-41,27(44)40(6)39-22)17-20-11-8-7-9-12-20/h7-14,21H,15-19H2,1-6H3,(H,36,43)(H,38,45)/t21?,31-/m1/s1
• InChIKey: CSTYTKTVGAUJDU-KOCNETHOSA-N
• XLogP: 3.56
• TPSA: 142.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 175153161) is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(COc3cccc(C(F)(F)F)n3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is CSTYTKTVGAUJDU-KOCNETHOSA-N. The full InChI is InChI=1S/C32H39F3N6O6/c1-29(2,3)47-28(45)38-30(4,5)26(43)36-21(18-46-24-14-10-13-23(37-24)32(33,34)35)25(42)41-16-15-22-31(19-41,27(44)40(6)39-22)17-20-11-8-7-9-12-20/h7-14,21H,15-19H2,1-6H3,(H,36,43)(H,38,45)/t21?,31-/m1/s1.

What are the key properties of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 660.69 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175153161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).