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

C28H34F2N8O3 — CID 71509342

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

2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 71509342) has the molecular formula C28H34F2N8O3 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
• PubChem CID: 71509342
• Molecular Formula: C28H34F2N8O3
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
• SMILES: CCN(C(=O)c1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)nc1)C1CCN(c2nc([C@@H]3CCCO3)no2)CC1
• InChI: InChI=1S/C28H34F2N8O3/c1-2-38(19-7-9-36(10-8-19)28-34-25(35-41-28)24-4-3-11-40-24)26(39)17-13-32-27(33-14-17)37-15-21(23(31)16-37)20-12-18(29)5-6-22(20)30/h5-6,12-14,19,21,23-24H,2-4,7-11,15-16,31H2,1H3/t21-,23+,24+/m1/s1
• InChIKey: SULCGCCXMUQBMM-NHTMILBNSA-N
• XLogP: 3.05
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (CID 71509342) is 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is CCN(C(=O)c1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)nc1)C1CCN(c2nc([C@@H]3CCCO3)no2)CC1.

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

The InChIKey is SULCGCCXMUQBMM-NHTMILBNSA-N. The full InChI is InChI=1S/C28H34F2N8O3/c1-2-38(19-7-9-36(10-8-19)28-34-25(35-41-28)24-4-3-11-40-24)26(39)17-13-32-27(33-14-17)37-15-21(23(31)16-37)20-12-18(29)5-6-22(20)30/h5-6,12-14,19,21,23-24H,2-4,7-11,15-16,31H2,1H3/t21-,23+,24+/m1/s1.

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

2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71509342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).