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

C33H42F2N8O5 — CID 123915769

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

tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 123915769) has the molecular formula C33H42F2N8O5 and a molecular weight of 668.75 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 123915769
• Molecular Formula: C33H42F2N8O5
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.32
• IUPAC Name: tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc(C(C)(C)O)no4)CC3)cn2)CC1c1cc(F)ccc1F
• InChI: InChI=1S/C33H42F2N8O5/c1-32(2,3)47-31(45)38-26-18-42(17-24(26)23-14-20(34)6-9-25(23)35)29-36-15-19(16-37-29)27(44)43(21-7-8-21)22-10-12-41(13-11-22)30-39-28(40-48-30)33(4,5)46/h6,9,14-16,21-22,24,26,46H,7-8,10-13,17-18H2,1-5H3,(H,38,45)
• InChIKey: PQJFIDCRGAQGME-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 150.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 123915769) is tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc(C(C)(C)O)no4)CC3)cn2)CC1c1cc(F)ccc1F.

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

The InChIKey is PQJFIDCRGAQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N8O5/c1-32(2,3)47-31(45)38-26-18-42(17-24(26)23-14-20(34)6-9-25(23)35)29-36-15-19(16-37-29)27(44)43(21-7-8-21)22-10-12-41(13-11-22)30-39-28(40-48-30)33(4,5)46/h6,9,14-16,21-22,24,26,46H,7-8,10-13,17-18H2,1-5H3,(H,38,45).

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

tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 668.75 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123915769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).