tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

C34H45FN8O5 — CID 78047252

About tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 78047252) has the molecular formula C34H45FN8O5 and a molecular weight of 664.78 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 78047252
• Molecular Formula: C34H45FN8O5
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.35
• IUPAC Name: tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
• SMILES: CCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(C)ccc3F)C2)nc1)C1CCN(c2nc(C3CCCO3)no2)CC1
• InChI: InChI=1S/C34H45FN8O5/c1-6-43(23-11-13-41(14-12-23)32-39-29(40-48-32)28-8-7-15-46-28)30(44)22-17-36-31(37-18-22)42-19-25(24-16-21(2)9-10-26(24)35)27(20-42)38-33(45)47-34(3,4)5/h9-10,16-18,23,25,27-28H,6-8,11-15,19-20H2,1-5H3,(H,38,45)
• InChIKey: LTHKSVWXJCMWOB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
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-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (CID 78047252) is tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is CCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(C)ccc3F)C2)nc1)C1CCN(c2nc(C3CCCO3)no2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is LTHKSVWXJCMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN8O5/c1-6-43(23-11-13-41(14-12-23)32-39-29(40-48-32)28-8-7-15-46-28)30(44)22-17-36-31(37-18-22)42-19-25(24-16-21(2)9-10-26(24)35)27(20-42)38-33(45)47-34(3,4)5/h9-10,16-18,23,25,27-28H,6-8,11-15,19-20H2,1-5H3,(H,38,45).

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

tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 664.78 g/mol, XLogP of 4.79, 8 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-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 78047252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).