[5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate

C30H34FN7O3 — CID 135238177

About [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate

[5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 135238177) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 135238177
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: CC(C)CC(N)C(=O)OCn1cc(-c2ccnc(F)c2)c2cc(-c3cncc(NC(=O)C=CCN(C)C)c3)cnc21
• InChI: InChI=1S/C30H34FN7O3/c1-19(2)10-26(32)30(40)41-18-38-17-25(20-7-8-34-27(31)13-20)24-12-22(15-35-29(24)38)21-11-23(16-33-14-21)36-28(39)6-5-9-37(3)4/h5-8,11-17,19,26H,9-10,18,32H2,1-4H3,(H,36,39)
• InChIKey: VGMBXSHVLDGBRG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (CID 135238177) is [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

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

The canonical SMILES for [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is CC(C)CC(N)C(=O)OCn1cc(-c2ccnc(F)c2)c2cc(-c3cncc(NC(=O)C=CCN(C)C)c3)cnc21.

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

The InChIKey is VGMBXSHVLDGBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-19(2)10-26(32)30(40)41-18-38-17-25(20-7-8-34-27(31)13-20)24-12-22(15-35-29(24)38)21-11-23(16-33-14-21)36-28(39)6-5-9-37(3)4/h5-8,11-17,19,26H,9-10,18,32H2,1-4H3,(H,36,39).

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

[5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 559.65 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135238177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).