[4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C34H38F2N4O2 — CID 142938003

About [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 142938003) has the molecular formula C34H38F2N4O2 and a molecular weight of 572.70 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 142938003
• Molecular Formula: C34H38F2N4O2
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.30
• IUPAC Name: [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: C=Cc1cccc(C(C)Oc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1C(F)(F)C=C
• InChI: InChI=1S/C34H38F2N4O2/c1-4-24-9-8-10-29(31(24)34(35,36)5-2)23(3)42-30-21-27(22-38-32(30)37)25-11-13-26(14-12-25)33(41)40-19-15-28(16-20-40)39-17-6-7-18-39/h4-5,8-14,21-23,28H,1-2,6-7,15-20H2,3H3,(H2,37,38)
• InChIKey: GPJNUCPOOYWJEW-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 142938003) is [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is C=Cc1cccc(C(C)Oc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1C(F)(F)C=C.

What is the InChIKey of [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is GPJNUCPOOYWJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N4O2/c1-4-24-9-8-10-29(31(24)34(35,36)5-2)23(3)42-30-21-27(22-38-32(30)37)25-11-13-26(14-12-25)33(41)40-19-15-28(16-20-40)39-17-6-7-18-39/h4-5,8-14,21-23,28H,1-2,6-7,15-20H2,3H3,(H2,37,38).

What are the key properties of [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 572.70 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 142938003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).