tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H36F3N5O5 — CID 155465201

About tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155465201) has the molecular formula C22H36F3N5O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 155465201
• Molecular Formula: C22H36F3N5O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.27
• IUPAC Name: tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1N
• InChI: InChI=1S/C22H36F3N5O5/c1-20(2,3)34-18(31)30(19(32)35-21(4,5)6)15-12-14(26)16(29(9)11-10-28(7)8)27-17(15)33-13-22(23,24)25/h12H,10-11,13,26H2,1-9H3
• InChIKey: RRVIFVHXGNOAQX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 110.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155465201) is tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1N.

What is the InChIKey of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is RRVIFVHXGNOAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5O5/c1-20(2,3)34-18(31)30(19(32)35-21(4,5)6)15-12-14(26)16(29(9)11-10-28(7)8)27-17(15)33-13-22(23,24)25/h12H,10-11,13,26H2,1-9H3.

What are the key properties of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 507.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155465201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).