(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H28ClF2N3O2 — CID 158505412

About (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158505412) has the molecular formula C24H28ClF2N3O2 and a molecular weight of 463.96 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 158505412
• Molecular Formula: C24H28ClF2N3O2
• Molecular Weight: 463.96 g/mol
• Exact Mass: 463.18
• IUPAC Name: (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3Cl)C2)cc1
• InChI: InChI=1S/C24H28ClF2N3O2/c1-16(13-17(2)31)18-3-5-19(6-4-18)32-20-8-11-29(14-20)21-7-10-28-23(22(21)25)30-12-9-24(26,27)15-30/h3-7,10,16,20H,8-9,11-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: HKKGFVZLJJAXFQ-OXQOHEQNSA-N
• XLogP: 5.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 158505412) is (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

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

The canonical SMILES for (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3Cl)C2)cc1.

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

The InChIKey is HKKGFVZLJJAXFQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H28ClF2N3O2/c1-16(13-17(2)31)18-3-5-19(6-4-18)32-20-8-11-29(14-20)21-7-10-28-23(22(21)25)30-12-9-24(26,27)15-30/h3-7,10,16,20H,8-9,11-15H2,1-2H3/t16-,20-/m1/s1.

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

(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 463.96 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158505412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).