(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H32FN3O3 — CID 158351597

About (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158351597) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 158351597
• Molecular Formula: C24H32FN3O3
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.24
• IUPAC Name: (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3F)C2)cc1
• InChI: InChI=1S/C24H32FN3O3/c1-16(13-17(2)29)18-5-7-19(8-6-18)31-20-10-12-28(14-20)21-9-11-26-23(22(21)25)27-15-24(3,4)30/h5-9,11,16,20,30H,10,12-15H2,1-4H3,(H,26,27)/t16-,20-/m1/s1
• InChIKey: GSJPMXIFGGGYSM-OXQOHEQNSA-N
• XLogP: 4.14
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 158351597) is (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The canonical SMILES for (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3F)C2)cc1.

What is the InChIKey of (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The InChIKey is GSJPMXIFGGGYSM-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-16(13-17(2)29)18-5-7-19(8-6-18)31-20-10-12-28(14-20)21-9-11-26-23(22(21)25)27-15-24(3,4)30/h5-9,11,16,20,30H,10,12-15H2,1-4H3,(H,26,27)/t16-,20-/m1/s1.

What are the key properties of (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 429.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158351597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).