ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate

C32H41F2N7O6 — CID 66693223

About ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 66693223) has the molecular formula C32H41F2N7O6 and a molecular weight of 657.72 g/mol. Its IUPAC name is ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 66693223
• Molecular Formula: C32H41F2N7O6
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.31
• IUPAC Name: ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
• SMILES: CCOC(=O)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(C)c(F)cc5F)C4)nc3)CC2)n1
• InChI: InChI=1S/C32H41F2N7O6/c1-7-44-28(42)27-38-30(47-39-27)40-10-8-20(9-11-40)19(3)45-21-14-35-29(36-15-21)41-16-23(22-12-18(2)24(33)13-25(22)34)26(17-41)37-31(43)46-32(4,5)6/h12-15,19-20,23,26H,7-11,16-17H2,1-6H3,(H,37,43)/t19-,23+,26-/m0/s1
• InChIKey: VBWUQROKWYXZAJ-CNPGNWEMSA-N
• XLogP: 4.80
• TPSA: 145.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate (CID 66693223) is ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(C)c(F)cc5F)C4)nc3)CC2)n1.

What is the InChIKey of ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate?

The InChIKey is VBWUQROKWYXZAJ-CNPGNWEMSA-N. The full InChI is InChI=1S/C32H41F2N7O6/c1-7-44-28(42)27-38-30(47-39-27)40-10-8-20(9-11-40)19(3)45-21-14-35-29(36-15-21)41-16-23(22-12-18(2)24(33)13-25(22)34)26(17-41)37-31(43)46-32(4,5)6/h12-15,19-20,23,26H,7-11,16-17H2,1-6H3,(H,37,43)/t19-,23+,26-/m0/s1.

What are the key properties of ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate?

ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 657.72 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 66693223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).