N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide

C₂₅H₂₉BrF₂N₆O₃ — CID 153314139

About N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 153314139) has the molecular formula C₂₅H₂₉BrF₂N₆O₃ and a molecular weight of 579.45 g/mol. Its IUPAC name is N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 153314139
• Molecular Formula: C₂₅H₂₉BrF₂N₆O₃
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Br)cn3)C2)cc1OCCN1CCCC(F)(F)C1
• InChI: InChI=1S/C25H29BrF2N6O3/c1-2-22(35)32-20-5-4-17(12-21(20)37-11-10-33-8-3-7-25(27,28)16-33)23(36)34-9-6-19(15-34)31-24-29-13-18(26)14-30-24/h2,4-5,12-14,19H,1,3,6-11,15-16H2,(H,32,35)(H,29,30,31)
• InChIKey: MFWZGSVZHIJPSQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 153314139) is N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Br)cn3)C2)cc1OCCN1CCCC(F)(F)C1.

What is the InChIKey of N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide?

The InChIKey is MFWZGSVZHIJPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF2N6O3/c1-2-22(35)32-20-5-4-17(12-21(20)37-11-10-33-8-3-7-25(27,28)16-33)23(36)34-9-6-19(15-34)31-24-29-13-18(26)14-30-24/h2,4-5,12-14,19H,1,3,6-11,15-16H2,(H,32,35)(H,29,30,31).

What are the key properties of N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide?

N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 579.45 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 153314139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153314139 — identifiers, structure, computed properties (public domain)

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