tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane

C86H105F14N19O16S — CID 163737357

About tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane

tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane (PubChem CID 163737357) has the molecular formula C86H105F14N19O16S and a molecular weight of 1958.94 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane
• PubChem CID: 163737357
• Molecular Formula: C86H105F14N19O16S
• Molecular Weight: 1958.94 g/mol
• Exact Mass: 1957.75
• IUPAC Name: tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane
• SMILES: C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1=C(F)CCCC1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCC=C1F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCCC1=O.CCN(CC)S(F)(F)F
• InChI: InChI=1S/2C27H30F4N6O5.C27H31F3N6O6.C4H10F3NS.CH4/c2*1-25(2,3)41-23(38)36(24(39)42-26(4,5)6)20-19-21(34-14-33-20)37(17-10-8-7-9-16(17)28)35-22(19)40-18-13-15(11-12-32-18)27(29,30)31;1-25(2,3)41-23(38)35(24(39)42-26(4,5)6)20-19-21(33-14-32-20)36(16-9-7-8-10-17(16)37)34-22(19)40-18-13-15(11-12-31-18)27(28,29)30;1-3-8(4-2)9(5,6)7;/h11-14H,7-10H2,1-6H3;9,11-14,17H,7-8,10H2,1-6H3;11-14,16H,7-10H2,1-6H3;3-4H2,1-2H3;1H4
• InChIKey: LEUBSCHLNWNXOT-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 384.99 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.94
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane?

The IUPAC name of tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane (CID 163737357) is tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane.

What is the SMILES notation for tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane?

The canonical SMILES for tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1=C(F)CCCC1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCC=C1F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCCC1=O.CCN(CC)S(F)(F)F.

What is the InChIKey of tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane?

The InChIKey is LEUBSCHLNWNXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30F4N6O5.C27H31F3N6O6.C4H10F3NS.CH4/c2*1-25(2,3)41-23(38)36(24(39)42-26(4,5)6)20-19-21(34-14-33-20)37(17-10-8-7-9-16(17)28)35-22(19)40-18-13-15(11-12-32-18)27(29,30)31;1-25(2,3)41-23(38)35(24(39)42-26(4,5)6)20-19-21(33-14-32-20)36(16-9-7-8-10-17(16)37)34-22(19)40-18-13-15(11-12-31-18)27(28,29)30;1-3-8(4-2)9(5,6)7;/h11-14H,7-10H2,1-6H3;9,11-14,17H,7-8,10H2,1-6H3;11-14,16H,7-10H2,1-6H3;3-4H2,1-2H3;1H4.

What are the key properties of tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane?

tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane has a molecular weight of 1958.94 g/mol, XLogP of 24.44, 15 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2-fluorocyclohexen-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[1-(2-fluorocyclohex-2-en-1-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;methane is sourced from PubChem (CID 163737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).