ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate

C33H47F2N3O2 — CID 146564532

About ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate (PubChem CID 146564532) has the molecular formula C33H47F2N3O2 and a molecular weight of 555.75 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146564532
• Molecular Formula: C33H47F2N3O2
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.36
• IUPAC Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)C(c1cccnc1C1CC1)N1CCC(CC(F)(F)CCCC(/C=C\C2=C(C)NCCC2)=C(C)C)C1
• InChI: InChI=1S/C33H47F2N3O2/c1-5-40-32(39)31(29-11-8-19-37-30(29)28-14-15-28)38-20-16-25(22-38)21-33(34,35)17-6-9-26(23(2)3)12-13-27-10-7-18-36-24(27)4/h8,11-13,19,25,28,31,36H,5-7,9-10,14-18,20-22H2,1-4H3/b13-12-
• InChIKey: WVTBRVJYVBBPIY-SEYXRHQNSA-N
• XLogP: 7.63
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate (CID 146564532) is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate is CCOC(=O)C(c1cccnc1C1CC1)N1CCC(CC(F)(F)CCCC(/C=C\C2=C(C)NCCC2)=C(C)C)C1.

What is the InChIKey of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate?

The InChIKey is WVTBRVJYVBBPIY-SEYXRHQNSA-N. The full InChI is InChI=1S/C33H47F2N3O2/c1-5-40-32(39)31(29-11-8-19-37-30(29)28-14-15-28)38-20-16-25(22-38)21-33(34,35)17-6-9-26(23(2)3)12-13-27-10-7-18-36-24(27)4/h8,11-13,19,25,28,31,36H,5-7,9-10,14-18,20-22H2,1-4H3/b13-12-.

What are the key properties of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate?

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate has a molecular weight of 555.75 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-7-methyl-6-[(Z)-2-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)ethenyl]oct-6-enyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146564532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).