(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C25H31F2N3O2 — CID 159714756

About (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 159714756) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 159714756
• Molecular Formula: C25H31F2N3O2
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)c(F)cc3F)C2)cc1
• InChI: InChI=1S/C25H31F2N3O2/c1-17(14-18(2)31)19-6-8-20(9-7-19)32-21-10-13-30(16-21)25-23(27)15-22(26)24(28-25)29-11-4-3-5-12-29/h6-9,15,17,21H,3-5,10-14,16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: MZHCRSQPEOZZLC-DYESRHJHSA-N
• XLogP: 5.09
• 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	443.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 159714756) is (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The canonical SMILES for (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)c(F)cc3F)C2)cc1.

What is the InChIKey of (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The InChIKey is MZHCRSQPEOZZLC-DYESRHJHSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-17(14-18(2)31)19-6-8-20(9-7-19)32-21-10-13-30(16-21)25-23(27)15-22(26)24(28-25)29-11-4-3-5-12-29/h6-9,15,17,21H,3-5,10-14,16H2,1-2H3/t17-,21-/m1/s1.

What are the key properties of (4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 443.54 g/mol, XLogP of 5.09, 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-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 159714756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).