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

C31H36N8O — CID 156833735

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

N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833735) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833735
• Molecular Formula: C31H36N8O
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(CC)c23)ccc1C
• InChI: InChI=1S/C31H36N8O/c1-8-23-25(24-17-33-38(7)20(24)4)16-32-31-29(23)28(21-11-10-19(3)26(14-21)35-27(40)9-2)30(36-31)22-15-34-39(18-22)13-12-37(5)6/h9-11,14-18H,2,8,12-13H2,1,3-7H3,(H,32,36)(H,35,40)
• InChIKey: HBKDXOMFBQQYIJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 96.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833735) is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(CC)c23)ccc1C.

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

The InChIKey is HBKDXOMFBQQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-8-23-25(24-17-33-38(7)20(24)4)16-32-31-29(23)28(21-11-10-19(3)26(14-21)35-27(40)9-2)30(36-31)22-15-34-39(18-22)13-12-37(5)6/h9-11,14-18H,2,8,12-13H2,1,3-7H3,(H,32,36)(H,35,40).

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

N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 536.68 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).