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

C32H41F2N7O5 — CID 123809317

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

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 123809317) has the molecular formula C32H41F2N7O5 and a molecular weight of 641.72 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 123809317
• Molecular Formula: C32H41F2N7O5
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.31
• IUPAC Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1
• InChI: InChI=1S/C32H41F2N7O5/c1-19(20-8-12-40(13-9-20)29-38-27(39-46-29)32(43)10-5-11-32)44-22-15-35-28(36-16-22)41-17-24(23-14-21(33)6-7-25(23)34)26(18-41)37-30(42)45-31(2,3)4/h6-7,14-16,19-20,24,26,43H,5,8-13,17-18H2,1-4H3,(H,37,42)
• InChIKey: SUQRXCOWTHDBEB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 138.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 123809317) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1.

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

The InChIKey is SUQRXCOWTHDBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O5/c1-19(20-8-12-40(13-9-20)29-38-27(39-46-29)32(43)10-5-11-32)44-22-15-35-28(36-16-22)41-17-24(23-14-21(33)6-7-25(23)34)26(18-41)37-30(42)45-31(2,3)4/h6-7,14-16,19-20,24,26,43H,5,8-13,17-18H2,1-4H3,(H,37,42).

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

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 641.72 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123809317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).