(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C23H25ClF4N4O2 — CID 159407633

About (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 159407633) has the molecular formula C23H25ClF4N4O2 and a molecular weight of 500.92 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 159407633
• Molecular Formula: C23H25ClF4N4O2
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.16
• IUPAC Name: (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC(F)(F)C(F)(F)C4)ncc3Cl)C2)cc1
• InChI: InChI=1S/C23H25ClF4N4O2/c1-14(9-15(2)33)16-3-5-17(6-4-16)34-18-7-8-31(11-18)20-19(24)10-29-21(30-20)32-12-22(25,26)23(27,28)13-32/h3-6,10,14,18H,7-9,11-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: LODXRWUNTNPDNO-RDTXWAMCSA-N
• XLogP: 4.96
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 159407633) is (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The canonical SMILES for (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC(F)(F)C(F)(F)C4)ncc3Cl)C2)cc1.

What is the InChIKey of (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The InChIKey is LODXRWUNTNPDNO-RDTXWAMCSA-N. The full InChI is InChI=1S/C23H25ClF4N4O2/c1-14(9-15(2)33)16-3-5-17(6-4-16)34-18-7-8-31(11-18)20-19(24)10-29-21(30-20)32-12-22(25,26)23(27,28)13-32/h3-6,10,14,18H,7-9,11-13H2,1-2H3/t14-,18-/m1/s1.

What are the key properties of (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 500.92 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 159407633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).