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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(F)(F)CCC1O
InChIInChI=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
InChIKeyGNDOHARXBXSLBV-UHFFFAOYSA-N
MW630.57 g/mol
LogP6.43
Rot. Bonds4

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 NameTert-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 CID146448391
Molecular FormulaC27H31F5N6O6
Molecular Weight630.57 g/mol
Exact Mass630.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(F)(F)CCC1O
InChIInChI=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
InChIKeyGNDOHARXBXSLBV-UHFFFAOYSA-N
XLogP6.43
TPSA141.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).

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