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

C33H39FN6O3 — CID 135237868

About 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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]-methylamino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate (PubChem CID 135237868) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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]-methylamino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate
• PubChem CID: 135237868
• Molecular Formula: C33H39FN6O3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.31
• IUPAC Name: 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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(N(C)C(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C33H39FN6O3/c1-7-21(2)31(35)33(42)43-22(3)40-20-28(24-13-14-36-29(34)18-24)27-17-25(19-37-32(27)40)23-10-8-11-26(16-23)39(6)30(41)12-9-15-38(4)5/h8-14,16-22,31H,7,15,35H2,1-6H3/b12-9+
• InChIKey: NGTGWKWBLRSLQV-FMIVXFBMSA-N
• XLogP: 5.42
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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]-methylamino]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]-methylamino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate (CID 135237868) is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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]-methylamino]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]-methylamino]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(N(C)C(=O)/C=C/CN(C)C)c3)cnc21.

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

The InChIKey is NGTGWKWBLRSLQV-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-7-21(2)31(35)33(42)43-22(3)40-20-28(24-13-14-36-29(34)18-24)27-17-25(19-37-32(27)40)23-10-8-11-26(16-23)39(6)30(41)12-9-15-38(4)5/h8-14,16-22,31H,7,15,35H2,1-6H3/b12-9+.

What are the key properties of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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]-methylamino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate has a molecular weight of 586.71 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 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]-methylamino]phenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate is sourced from PubChem (CID 135237868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).