1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine

C29H42F2N4O — CID 123795456

About 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine

1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine (PubChem CID 123795456) has the molecular formula C29H42F2N4O and a molecular weight of 500.68 g/mol. Its IUPAC name is 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine.

Molecular Properties

• Compound Name: 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine
• PubChem CID: 123795456
• Molecular Formula: C29H42F2N4O
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine
• SMILES: C=c1c(/C(C)=N/Cc2c(OC)cc(C)nc2C)c(C)c(=CC)n1C(C)C1CCN(CC(C)(F)F)CC1
• InChI: InChI=1S/C29H42F2N4O/c1-10-26-19(3)28(21(5)32-16-25-20(4)33-18(2)15-27(25)36-9)23(7)35(26)22(6)24-11-13-34(14-12-24)17-29(8,30)31/h10,15,22,24H,7,11-14,16-17H2,1-6,8-9H3/b26-10?,32-21+
• InChIKey: SEANIMBBRWIHMC-PCMKZKRASA-N
• XLogP: 4.97
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine?

The IUPAC name of 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine (CID 123795456) is 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine.

What is the SMILES notation for 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine?

The canonical SMILES for 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine is C=c1c(/C(C)=N/Cc2c(OC)cc(C)nc2C)c(C)c(=CC)n1C(C)C1CCN(CC(C)(F)F)CC1.

What is the InChIKey of 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine?

The InChIKey is SEANIMBBRWIHMC-PCMKZKRASA-N. The full InChI is InChI=1S/C29H42F2N4O/c1-10-26-19(3)28(21(5)32-16-25-20(4)33-18(2)15-27(25)36-9)23(7)35(26)22(6)24-11-13-34(14-12-24)17-29(8,30)31/h10,15,22,24H,7,11-14,16-17H2,1-6,8-9H3/b26-10?,32-21+.

What are the key properties of 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine?

1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine has a molecular weight of 500.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-5-ethylidene-4-methyl-2-methylidenepyrrol-3-yl]-N-[(4-methoxy-2,6-dimethyl-3-pyridinyl)methyl]ethanimine is sourced from PubChem (CID 123795456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).