1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate

C32H37FN6O3 — CID 135237663

About 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate

1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate (PubChem CID 135237663) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate
• PubChem CID: 135237663
• Molecular Formula: C32H37FN6O3
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.29
• IUPAC Name: 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate
• SMILES: CCC(C)C(N)C(=O)OC(C)n1cc(-c2ccnc(F)c2)c2cc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C32H37FN6O3/c1-6-20(2)30(34)32(41)42-21(3)39-19-27(23-12-13-35-28(33)17-23)26-16-24(18-36-31(26)39)22-9-7-10-25(15-22)37-29(40)11-8-14-38(4)5/h7-13,15-21,30H,6,14,34H2,1-5H3,(H,37,40)/b11-8+
• InChIKey: WLMIIXRJWMAGLL-DHZHZOJOSA-N
• XLogP: 5.40
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate?

The IUPAC name of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate (CID 135237663) is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate.

What is the SMILES notation for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate?

The canonical SMILES for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate is CCC(C)C(N)C(=O)OC(C)n1cc(-c2ccnc(F)c2)c2cc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cnc21.

What is the InChIKey of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate?

The InChIKey is WLMIIXRJWMAGLL-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-6-20(2)30(34)32(41)42-21(3)39-19-27(23-12-13-35-28(33)17-23)26-16-24(18-36-31(26)39)22-9-7-10-25(15-22)37-29(40)11-8-14-38(4)5/h7-13,15-21,30H,6,14,34H2,1-5H3,(H,37,40)/b11-8+.

What are the key properties of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate?

1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate has a molecular weight of 572.69 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate is sourced from PubChem (CID 135237663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).