tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane

C49H60F10N14O8 — CID 163718610

About tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane

tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane (PubChem CID 163718610) has the molecular formula C49H60F10N14O8 and a molecular weight of 1163.09 g/mol. Its IUPAC name is tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane
• PubChem CID: 163718610
• Molecular Formula: C49H60F10N14O8
• Molecular Weight: 1163.09 g/mol
• Exact Mass: 1162.46
• IUPAC Name: tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C(F)(F)C1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCNCC1(F)F
• InChI: InChI=1S/C31H38F5N7O7.C16H14F5N7O.2CH4/c1-27(2,3)48-24(44)41-13-11-18(30(32,33)15-41)43-22-20(23(40-43)47-19-14-17(10-12-37-19)31(34,35)36)21(38-16-39-22)42(25(45)49-28(4,5)6)26(46)50-29(7,8)9;17-15(18)6-23-3-2-9(15)28-13-11(12(22)25-7-26-13)14(27-28)29-10-5-8(1-4-24-10)16(19,20)21;;/h10,12,14,16,18H,11,13,15H2,1-9H3;1,4-5,7,9,23H,2-3,6H2,(H2,22,25,26);2*1H4
• InChIKey: KPNKBFSGBALHDM-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 254.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.09
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The IUPAC name of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane (CID 163718610) is tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane.

What is the SMILES notation for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The canonical SMILES for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane is C.C.CC(C)(C)OC(=O)N1CCC(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C(F)(F)C1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCNCC1(F)F.

What is the InChIKey of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The InChIKey is KPNKBFSGBALHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F5N7O7.C16H14F5N7O.2CH4/c1-27(2,3)48-24(44)41-13-11-18(30(32,33)15-41)43-22-20(23(40-43)47-19-14-17(10-12-37-19)31(34,35)36)21(38-16-39-22)42(25(45)49-28(4,5)6)26(46)50-29(7,8)9;17-15(18)6-23-3-2-9(15)28-13-11(12(22)25-7-26-13)14(27-28)29-10-5-8(1-4-24-10)16(19,20)21;;/h10,12,14,16,18H,11,13,15H2,1-9H3;1,4-5,7,9,23H,2-3,6H2,(H2,22,25,26);2*1H4.

What are the key properties of tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane has a molecular weight of 1163.09 g/mol, XLogP of 11.58, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 163718610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).