propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

C28H34F2N6O4 — CID 46917188

About propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 46917188) has the molecular formula C28H34F2N6O4 and a molecular weight of 556.61 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
• PubChem CID: 46917188
• Molecular Formula: C28H34F2N6O4
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.26
• IUPAC Name: propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(O[C@H](C)c2nc(-c3ccc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)no2)CC1
• InChI: InChI=1S/C28H34F2N6O4/c1-16(2)38-28(37)35-10-8-20(9-11-35)39-17(3)27-33-26(34-40-27)18-4-7-25(32-13-18)36-14-22(24(31)15-36)21-12-19(29)5-6-23(21)30/h4-7,12-13,16-17,20,22,24H,8-11,14-15,31H2,1-3H3/t17-,22-,24+/m1/s1
• InChIKey: MOYNSCDYCYJXMK-BSDZUQITSA-N
• XLogP: 4.43
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (CID 46917188) is propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(O[C@H](C)c2nc(-c3ccc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)no2)CC1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?

The InChIKey is MOYNSCDYCYJXMK-BSDZUQITSA-N. The full InChI is InChI=1S/C28H34F2N6O4/c1-16(2)38-28(37)35-10-8-20(9-11-35)39-17(3)27-33-26(34-40-27)18-4-7-25(32-13-18)36-14-22(24(31)15-36)21-12-19(29)5-6-23(21)30/h4-7,12-13,16-17,20,22,24H,8-11,14-15,31H2,1-3H3/t17-,22-,24+/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?

propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46917188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).