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

C32H37FN6O4 — CID 135237488

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

[5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 135237488) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 135237488
• Molecular Formula: C32H37FN6O4
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.29
• IUPAC Name: [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: COc1cc(NC(=O)C=CCN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C32H37FN6O4/c1-20(2)11-28(34)32(41)43-19-39-18-27(21-8-9-35-29(33)15-21)26-14-23(17-36-31(26)39)22-12-24(16-25(13-22)42-5)37-30(40)7-6-10-38(3)4/h6-9,12-18,20,28H,10-11,19,34H2,1-5H3,(H,37,40)
• InChIKey: OHCNQPNOXKJYOJ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	4.84
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-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (CID 135237488) is [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

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

The canonical SMILES for [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is COc1cc(NC(=O)C=CCN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COC(=O)C(N)CC(C)C)c1.

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

The InChIKey is OHCNQPNOXKJYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-20(2)11-28(34)32(41)43-19-39-18-27(21-8-9-35-29(33)15-21)26-14-23(17-36-31(26)39)22-12-24(16-25(13-22)42-5)37-30(40)7-6-10-38(3)4/h6-9,12-18,20,28H,10-11,19,34H2,1-5H3,(H,37,40).

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

[5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 588.68 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135237488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).