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

C27H27FN6O3 — CID 135237722

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

[3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 135237722) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 135237722
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C27H27FN6O3/c1-4-25(35)33-20-8-18(11-30-13-20)19-9-21-22(17-5-6-31-24(28)10-17)14-34(26(21)32-12-19)15-37-27(36)23(29)7-16(2)3/h4-6,8-14,16,23H,1,7,15,29H2,2-3H3,(H,33,35)
• InChIKey: XQBFKFCZTCMMGB-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.30
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 [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (CID 135237722) is [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

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

The canonical SMILES for [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3COC(=O)C(N)CC(C)C)c1.

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

The InChIKey is XQBFKFCZTCMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-4-25(35)33-20-8-18(11-30-13-20)19-9-21-22(17-5-6-31-24(28)10-17)14-34(26(21)32-12-19)15-37-27(36)23(29)7-16(2)3/h4-6,8-14,16,23H,1,7,15,29H2,2-3H3,(H,33,35).

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

[3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 502.55 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135237722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).