N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

C26H24FN7O — CID 156759484

About N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 156759484) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759484
• Molecular Formula: C26H24FN7O
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4cnn(C)c4C)cc23)cc(F)c1C
• InChI: InChI=1S/C26H24FN7O/c1-6-23(35)31-22-9-16(8-21(27)14(22)2)24-19-7-17(20-12-30-34(5)15(20)3)10-28-26(19)32-25(24)18-11-29-33(4)13-18/h6-13H,1H2,2-5H3,(H,28,32)(H,31,35)
• InChIKey: CAFPMZVOMXAKMI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (CID 156759484) is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4cnn(C)c4C)cc23)cc(F)c1C.

What is the InChIKey of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?

The InChIKey is CAFPMZVOMXAKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-6-23(35)31-22-9-16(8-21(27)14(22)2)24-19-7-17(20-12-30-34(5)15(20)3)10-28-26(19)32-25(24)18-11-29-33(4)13-18/h6-13H,1H2,2-5H3,(H,28,32)(H,31,35).

What are the key properties of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 469.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).