ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C28H35F5N4O4 — CID 174989546

About ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 174989546) has the molecular formula C28H35F5N4O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• PubChem CID: 174989546
• Molecular Formula: C28H35F5N4O4
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.26
• IUPAC Name: ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• SMILES: CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ncc3NCC(F)(F)C(F)(F)F)CC2)c1)C1CC1
• InChI: InChI=1S/C28H35F5N4O4/c1-3-40-26(38)13-21(19-4-5-19)20-6-9-34-25(12-20)41-16-18-7-10-37(11-8-18)23-14-24(39-2)35-15-22(23)36-17-27(29,30)28(31,32)33/h6,9,12,14-15,18-19,21,36H,3-5,7-8,10-11,13,16-17H2,1-2H3
• InChIKey: FXJVMRKENUCDLR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 174989546) is ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ncc3NCC(F)(F)C(F)(F)F)CC2)c1)C1CC1.

What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The InChIKey is FXJVMRKENUCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F5N4O4/c1-3-40-26(38)13-21(19-4-5-19)20-6-9-34-25(12-20)41-16-18-7-10-37(11-8-18)23-14-24(39-2)35-15-22(23)36-17-27(29,30)28(31,32)33/h6,9,12,14-15,18-19,21,36H,3-5,7-8,10-11,13,16-17H2,1-2H3.

What are the key properties of ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 586.60 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 174989546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).