5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide

C25H28F4N8O2 — CID 71509060

About 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide

5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 71509060) has the molecular formula C25H28F4N8O2 and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 71509060
• Molecular Formula: C25H28F4N8O2
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.23
• IUPAC Name: 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide
• SMILES: CN(C(=O)c1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)cn1)C1CCN(c2nc(C(C)(F)F)no2)CC1
• InChI: InChI=1S/C25H28F4N8O2/c1-25(28,29)23-33-24(39-34-23)36-7-5-15(6-8-36)35(2)22(38)20-10-32-21(11-31-20)37-12-17(19(30)13-37)16-9-14(26)3-4-18(16)27/h3-4,9-11,15,17,19H,5-8,12-13,30H2,1-2H3/t17-,19+/m1/s1
• InChIKey: NIZCCBZCBIGKMK-MJGOQNOKSA-N
• XLogP: 2.92
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide (CID 71509060) is 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide is CN(C(=O)c1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)cn1)C1CCN(c2nc(C(C)(F)F)no2)CC1.

What is the InChIKey of 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide?

The InChIKey is NIZCCBZCBIGKMK-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H28F4N8O2/c1-25(28,29)23-33-24(39-34-23)36-7-5-15(6-8-36)35(2)22(38)20-10-32-21(11-31-20)37-12-17(19(30)13-37)16-9-14(26)3-4-18(16)27/h3-4,9-11,15,17,19H,5-8,12-13,30H2,1-2H3/t17-,19+/m1/s1.

What are the key properties of 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide?

5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 71509060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).