ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

C29H27F2N7O2 — CID 139432392

About ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (PubChem CID 139432392) has the molecular formula C29H27F2N7O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• PubChem CID: 139432392
• Molecular Formula: C29H27F2N7O2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ncn(-c3nccc([C@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)CC1
• InChI: InChI=1S/C29H27F2N7O2/c1-4-40-25(39)28(11-12-28)24-33-15-38(37-24)26-32-13-9-21(34-26)29-10-8-17(27(29,2)3)16-14-20(35-36-23(16)29)22-18(30)6-5-7-19(22)31/h5-7,9,13-15,17H,4,8,10-12H2,1-3H3/t17-,29+/m0/s1
• InChIKey: KLFQMVQSMNRKCI-SFNQZPIRSA-N
• XLogP: 4.59
• TPSA: 108.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (CID 139432392) is ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ncn(-c3nccc([C@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)CC1.

What is the InChIKey of ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?

The InChIKey is KLFQMVQSMNRKCI-SFNQZPIRSA-N. The full InChI is InChI=1S/C29H27F2N7O2/c1-4-40-25(39)28(11-12-28)24-33-15-38(37-24)26-32-13-9-21(34-26)29-10-8-17(27(29,2)3)16-14-20(35-36-23(16)29)22-18(30)6-5-7-19(22)31/h5-7,9,13-15,17H,4,8,10-12H2,1-3H3/t17-,29+/m0/s1.

What are the key properties of ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?

ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139432392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).