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

C27H31F5N6O6 — CID 146448391

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

tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146448391) has the molecular formula C27H31F5N6O6 and a molecular weight of 630.57 g/mol. Its IUPAC name is tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 146448391
• Molecular Formula: C27H31F5N6O6
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.22
• IUPAC Name: tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(F)(F)CCC1O
• InChI: InChI=1S/C27H31F5N6O6/c1-24(2,3)43-22(40)37(23(41)44-25(4,5)6)19-18-20(35-13-34-19)38(15-12-26(28,29)9-7-16(15)39)36-21(18)42-17-11-14(8-10-33-17)27(30,31)32/h8,10-11,13,15-16,39H,7,9,12H2,1-6H3
• InChIKey: GNDOHARXBXSLBV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 141.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146448391) is tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(F)(F)CCC1O.

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

The InChIKey is GNDOHARXBXSLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N6O6/c1-24(2,3)43-22(40)37(23(41)44-25(4,5)6)19-18-20(35-13-34-19)38(15-12-26(28,29)9-7-16(15)39)36-21(18)42-17-11-14(8-10-33-17)27(30,31)32/h8,10-11,13,15-16,39H,7,9,12H2,1-6H3.

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

tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 630.57 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146448391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).