tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C23H24F6N6O5 — CID 162477355

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 162477355) has the molecular formula C23H24F6N6O5 and a molecular weight of 578.47 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 162477355
• Molecular Formula: C23H24F6N6O5
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.17
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC(F)(F)F
• InChI: InChI=1S/C23H24F6N6O5/c1-20(2,3)39-18(36)35(19(37)40-21(4,5)6)16-14-15(31-11-32-16)34(10-22(24,25)26)33-17(14)38-13-9-12(7-8-30-13)23(27,28)29/h7-9,11H,10H2,1-6H3
• InChIKey: FXBRJEWEZYLWNK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 121.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 162477355) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is FXBRJEWEZYLWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N6O5/c1-20(2,3)39-18(36)35(19(37)40-21(4,5)6)16-14-15(31-11-32-16)34(10-22(24,25)26)33-17(14)38-13-9-12(7-8-30-13)23(27,28)29/h7-9,11H,10H2,1-6H3.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 578.47 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 162477355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).