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

C26H31F2N7O4 — CID 46917159

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

propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (PubChem CID 46917159) has the molecular formula C26H31F2N7O4 and a molecular weight of 543.58 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 46917159
• Molecular Formula: C26H31F2N7O4
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.24
• IUPAC Name: propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(OCc2noc(-c3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)n2)CC1
• InChI: InChI=1S/C26H31F2N7O4/c1-15(2)38-26(36)34-7-5-18(6-8-34)37-14-23-32-24(39-33-23)16-10-30-25(31-11-16)35-12-20(22(29)13-35)19-9-17(27)3-4-21(19)28/h3-4,9-11,15,18,20,22H,5-8,12-14,29H2,1-2H3/t20-,22+/m1/s1
• InChIKey: KNVFCCYRRHYMRD-IRLDBZIGSA-N
• XLogP: 3.26
• TPSA: 132.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (CID 46917159) is propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OCc2noc(-c3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)n2)CC1.

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

The InChIKey is KNVFCCYRRHYMRD-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H31F2N7O4/c1-15(2)38-26(36)34-7-5-18(6-8-34)37-14-23-32-24(39-33-23)16-10-30-25(31-11-16)35-12-20(22(29)13-35)19-9-17(27)3-4-21(19)28/h3-4,9-11,15,18,20,22H,5-8,12-14,29H2,1-2H3/t20-,22+/m1/s1.

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

propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46917159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).