N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide

C25H28N6O2 — CID 137240942

About N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide

N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 137240942) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 137240942
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: [H]/N=C1\CN(C(=O)C(C)(C)C)Cc2[nH]c(-c3ccnc(NC(C)=O)c3)c(Nc3ccccc3)c21
• InChI: InChI=1S/C25H28N6O2/c1-15(32)28-20-12-16(10-11-27-20)22-23(29-17-8-6-5-7-9-17)21-18(26)13-31(14-19(21)30-22)24(33)25(2,3)4/h5-12,26,29-30H,13-14H2,1-4H3,(H,27,28,32)/b26-18+
• InChIKey: DBWYMXLNWUSJHE-NLRVBDNBSA-N
• XLogP: 4.53
• TPSA: 113.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide (CID 137240942) is N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide is [H]/N=C1\CN(C(=O)C(C)(C)C)Cc2[nH]c(-c3ccnc(NC(C)=O)c3)c(Nc3ccccc3)c21.

What is the InChIKey of N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?

The InChIKey is DBWYMXLNWUSJHE-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(32)28-20-12-16(10-11-27-20)22-23(29-17-8-6-5-7-9-17)21-18(26)13-31(14-19(21)30-22)24(33)25(2,3)4/h5-12,26,29-30H,13-14H2,1-4H3,(H,27,28,32)/b26-18+.

What are the key properties of N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide?

N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 137240942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).