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

C26H31F3N8O2 — CID 144535412

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

2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 144535412) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• PubChem CID: 144535412
• Molecular Formula: C26H31F3N8O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• SMILES: CC(C)c1noc(N2CCC(N(C)C(=O)c3cnc(N4C[C@H](c5cc(F)c(F)cc5F)[C@@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C26H31F3N8O2/c1-14(2)23-33-26(39-34-23)36-6-4-16(5-7-36)35(3)24(38)15-10-31-25(32-11-15)37-12-18(22(30)13-37)17-8-20(28)21(29)9-19(17)27/h8-11,14,16,18,22H,4-7,12-13,30H2,1-3H3/t18-,22+/m1/s1
• InChIKey: XBSDITJTERYRDX-GCJKJVERSA-N
• XLogP: 3.07
• 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	544.58
LogP ≤ 5	3.07
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-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide (CID 144535412) is 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-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-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide is CC(C)c1noc(N2CCC(N(C)C(=O)c3cnc(N4C[C@H](c5cc(F)c(F)cc5F)[C@@H](N)C4)nc3)CC2)n1.

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

The InChIKey is XBSDITJTERYRDX-GCJKJVERSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-14(2)23-33-26(39-34-23)36-6-4-16(5-7-36)35(3)24(38)15-10-31-25(32-11-15)37-12-18(22(30)13-37)17-8-20(28)21(29)9-19(17)27/h8-11,14,16,18,22H,4-7,12-13,30H2,1-3H3/t18-,22+/m1/s1.

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

2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.07, 6 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-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 144535412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).