tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C34H44F2N8O5 — CID 78059688

About tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 78059688) has the molecular formula C34H44F2N8O5 and a molecular weight of 682.77 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 78059688
• Molecular Formula: C34H44F2N8O5
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.34
• IUPAC Name: tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: COC(C)(C)c1nc(N2CCC(N(C(=O)c3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)C3CC3)CC2)no1
• InChI: InChI=1S/C34H44F2N8O5/c1-33(2,3)48-32(46)39-27-19-43(18-25(27)24-15-21(35)7-10-26(24)36)30-37-16-20(17-38-30)28(45)44(22-8-9-22)23-11-13-42(14-12-23)31-40-29(49-41-31)34(4,5)47-6/h7,10,15-17,22-23,25,27H,8-9,11-14,18-19H2,1-6H3,(H,39,46)
• InChIKey: KCVHBRZNOMWGKJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 78059688) is tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is COC(C)(C)c1nc(N2CCC(N(C(=O)c3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)C3CC3)CC2)no1.

What is the InChIKey of tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is KCVHBRZNOMWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N8O5/c1-33(2,3)48-32(46)39-27-19-43(18-25(27)24-15-21(35)7-10-26(24)36)30-37-16-20(17-38-30)28(45)44(22-8-9-22)23-11-13-42(14-12-23)31-40-29(49-41-31)34(4,5)47-6/h7,10,15-17,22-23,25,27H,8-9,11-14,18-19H2,1-6H3,(H,39,46).

What are the key properties of tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 682.77 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 78059688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).