tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate

C31H30F2N6O5 — CID 172776667

About tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate

tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate (PubChem CID 172776667) has the molecular formula C31H30F2N6O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate
• PubChem CID: 172776667
• Molecular Formula: C31H30F2N6O5
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate
• SMILES: [2H]C([2H])([2H])c1c(OC(F)F)cc2c(c1-c1cnc(C(C)C(=O)NC(=O)OC(C)(C)C)nc1)[C@H]1C[C@@H](NC2=O)c2nc3ccccc3n21
• InChI: InChI=1S/C31H30F2N6O5/c1-14-22(43-29(32)33)10-17-24(21-11-19(37-28(17)41)26-36-18-8-6-7-9-20(18)39(21)26)23(14)16-12-34-25(35-13-16)15(2)27(40)38-30(42)44-31(3,4)5/h6-10,12-13,15,19,21,29H,11H2,1-5H3,(H,37,41)(H,38,40,42)/t15?,19-,21-/m1/s1/i1D3
• InChIKey: NRNAVEUPZWYLSW-GVGVSUEOSA-N
• XLogP: 5.34
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate (CID 172776667) is tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate is [2H]C([2H])([2H])c1c(OC(F)F)cc2c(c1-c1cnc(C(C)C(=O)NC(=O)OC(C)(C)C)nc1)[C@H]1C[C@@H](NC2=O)c2nc3ccccc3n21.

What is the InChIKey of tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate?

The InChIKey is NRNAVEUPZWYLSW-GVGVSUEOSA-N. The full InChI is InChI=1S/C31H30F2N6O5/c1-14-22(43-29(32)33)10-17-24(21-11-19(37-28(17)41)26-36-18-8-6-7-9-20(18)39(21)26)23(14)16-12-34-25(35-13-16)15(2)27(40)38-30(42)44-31(3,4)5/h6-10,12-13,15,19,21,29H,11H2,1-5H3,(H,37,41)(H,38,40,42)/t15?,19-,21-/m1/s1/i1D3.

What are the key properties of tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate?

tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate has a molecular weight of 607.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate is sourced from PubChem (CID 172776667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).