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

C31H41F2N7O5 — CID 77179847

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

tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 77179847) has the molecular formula C31H41F2N7O5 and a molecular weight of 629.71 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 77179847
• Molecular Formula: C31H41F2N7O5
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.31
• IUPAC Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: COc1nc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)ncc1OCC1CCN(c2nc(C(C)C)no2)CC1
• InChI: InChI=1S/C31H41F2N7O5/c1-18(2)26-36-29(45-38-26)39-11-9-19(10-12-39)17-43-25-14-34-28(37-27(25)42-6)40-15-22(21-13-20(32)7-8-23(21)33)24(16-40)35-30(41)44-31(3,4)5/h7-8,13-14,18-19,22,24H,9-12,15-17H2,1-6H3,(H,35,41)
• InChIKey: CQSUJHSNENBNDF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 127.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 77179847) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is COc1nc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)ncc1OCC1CCN(c2nc(C(C)C)no2)CC1.

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

The InChIKey is CQSUJHSNENBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O5/c1-18(2)26-36-29(45-38-26)39-11-9-19(10-12-39)17-43-25-14-34-28(37-27(25)42-6)40-15-22(21-13-20(32)7-8-23(21)33)24(16-40)35-30(41)44-31(3,4)5/h7-8,13-14,18-19,22,24H,9-12,15-17H2,1-6H3,(H,35,41).

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

tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 629.71 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 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-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77179847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).