N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide

C28H28FN7O — CID 156833729

About N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide (PubChem CID 156833729) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide
• PubChem CID: 156833729
• Molecular Formula: C28H28FN7O
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(C)c(F)cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)c1C
• InChI: InChI=1S/C28H28FN7O/c1-8-23(37)33-26-15(3)19(9-22(29)16(26)4)25-24-14(2)20(21-12-32-36(7)17(21)5)11-30-28(24)34-27(25)18-10-31-35(6)13-18/h8-13H,1H2,2-7H3,(H,30,34)(H,33,37)
• InChIKey: XDUFJGAJRYMCNH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.53
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-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide (CID 156833729) is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide is C=CC(=O)Nc1c(C)c(F)cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)c1C.

What is the InChIKey of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide?

The InChIKey is XDUFJGAJRYMCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-8-23(37)33-26-15(3)19(9-22(29)16(26)4)25-24-14(2)20(21-12-32-36(7)17(21)5)11-30-28(24)34-27(25)18-10-31-35(6)13-18/h8-13H,1H2,2-7H3,(H,30,34)(H,33,37).

What are the key properties of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide?

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide has a molecular weight of 497.58 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-2,6-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 156833729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).