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

C26H29F5N8O2 — CID 144535423

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

2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide (PubChem CID 144535423) has the molecular formula C26H29F5N8O2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide
• PubChem CID: 144535423
• Molecular Formula: C26H29F5N8O2
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide
• SMILES: CCN(C(=O)c1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nc(C(C)(F)F)no2)CC1
• InChI: InChI=1S/C26H29F5N8O2/c1-3-39(15-4-6-37(7-5-15)25-35-23(36-41-25)26(2,30)31)22(40)14-10-33-24(34-11-14)38-12-17(21(32)13-38)16-8-19(28)20(29)9-18(16)27/h8-11,15,17,21H,3-7,12-13,32H2,1-2H3/t17-,21+/m1/s1
• InChIKey: XJWGTUCCEYUGLZ-UTKZUKDTSA-N
• XLogP: 3.45
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide (CID 144535423) is 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide is CCN(C(=O)c1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nc(C(C)(F)F)no2)CC1.

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

The InChIKey is XJWGTUCCEYUGLZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H29F5N8O2/c1-3-39(15-4-6-37(7-5-15)25-35-23(36-41-25)26(2,30)31)22(40)14-10-33-24(34-11-14)38-12-17(21(32)13-38)16-8-19(28)20(29)9-18(16)27/h8-11,15,17,21H,3-7,12-13,32H2,1-2H3/t17-,21+/m1/s1.

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

2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide has a molecular weight of 580.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 144535423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).