(3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide

C29H35F2N7O4 — CID 142753131

About (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide

(3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide (PubChem CID 142753131) has the molecular formula C29H35F2N7O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide
• PubChem CID: 142753131
• Molecular Formula: C29H35F2N7O4
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.27
• IUPAC Name: (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)c1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)N5CC[C@@H](C(N)=O)C5)c(F)c4)CC3)nc2)no1
• InChI: InChI=1S/C29H35F2N7O4/c1-17(2)27-35-26(36-42-27)20-14-33-29(34-15-20)37-8-5-18(6-9-37)4-3-11-41-21-12-22(30)24(23(31)13-21)28(40)38-10-7-19(16-38)25(32)39/h12-15,17-19H,3-11,16H2,1-2H3,(H2,32,39)/t19-/m1/s1
• InChIKey: MAVWFJAMLKCVEF-LJQANCHMSA-N
• XLogP: 3.95
• TPSA: 140.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide (CID 142753131) is (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide is CC(C)c1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)N5CC[C@@H](C(N)=O)C5)c(F)c4)CC3)nc2)no1.

What is the InChIKey of (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide?

The InChIKey is MAVWFJAMLKCVEF-LJQANCHMSA-N. The full InChI is InChI=1S/C29H35F2N7O4/c1-17(2)27-35-26(36-42-27)20-14-33-29(34-15-20)37-8-5-18(6-9-37)4-3-11-41-21-12-22(30)24(23(31)13-21)28(40)38-10-7-19(16-38)25(32)39/h12-15,17-19H,3-11,16H2,1-2H3,(H2,32,39)/t19-/m1/s1.

What are the key properties of (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide?

(3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142753131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).