tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate

C33H33F2N5O5 — CID 162150182

About tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 162150182) has the molecular formula C33H33F2N5O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 162150182
• Molecular Formula: C33H33F2N5O5
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.26
• IUPAC Name: tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2C2C[C@@H]1c1nc3ccc(-c4ccc(C5(O)CCN(C(=O)OC(C)(C)C)C5)nc4)cc3n12
• InChI: InChI=1S/C33H33F2N5O5/c1-32(2,3)45-31(42)39-13-12-33(43,17-39)26-11-9-19(16-36-26)18-8-10-21-22(14-18)40-23-15-24(28(40)37-21)38(4)29(41)20-6-5-7-25(27(20)23)44-30(34)35/h5-11,14,16,23-24,30,43H,12-13,15,17H2,1-4H3/t23?,24-,33?/m1/s1/i4D3
• InChIKey: ZLCDPIUJQRWOCL-JJAIXLATSA-N
• XLogP: 5.65
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate (CID 162150182) is tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2C2C[C@@H]1c1nc3ccc(-c4ccc(C5(O)CCN(C(=O)OC(C)(C)C)C5)nc4)cc3n12.

What is the InChIKey of tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is ZLCDPIUJQRWOCL-JJAIXLATSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-32(2,3)45-31(42)39-13-12-33(43,17-39)26-11-9-19(16-36-26)18-8-10-21-22(14-18)40-23-15-24(28(40)37-21)38(4)29(41)20-6-5-7-25(27(20)23)44-30(34)35/h5-11,14,16,23-24,30,43H,12-13,15,17H2,1-4H3/t23?,24-,33?/m1/s1/i4D3.

What are the key properties of tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate?

tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 620.67 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[(11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162150182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).