N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C36H33FN4O4 — CID 59151363

About N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 59151363) has the molecular formula C36H33FN4O4 and a molecular weight of 604.68 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 59151363
• Molecular Formula: C36H33FN4O4
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.25
• IUPAC Name: N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CN(C)Cc1cccc(NC(=O)c2cc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4)ccnc3[nH]2)c1
• InChI: InChI=1S/C36H33FN4O4/c1-41(2)22-25-4-3-5-27(18-25)39-35(44)30-21-29-31(14-17-38-34(29)40-30)45-28-12-8-24(9-13-28)20-33(43)36(15-16-36)32(42)19-23-6-10-26(37)11-7-23/h3-14,17-18,21H,15-16,19-20,22H2,1-2H3,(H,38,40)(H,39,44)
• InChIKey: ZJCNCERASYZZJU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 59151363) is N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CN(C)Cc1cccc(NC(=O)c2cc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4)ccnc3[nH]2)c1.

What is the InChIKey of N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZJCNCERASYZZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O4/c1-41(2)22-25-4-3-5-27(18-25)39-35(44)30-21-29-31(14-17-38-34(29)40-30)45-28-12-8-24(9-13-28)20-33(43)36(15-16-36)32(42)19-23-6-10-26(37)11-7-23/h3-14,17-18,21H,15-16,19-20,22H2,1-2H3,(H,38,40)(H,39,44).

What are the key properties of N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.68 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(dimethylamino)methyl]phenyl]-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59151363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).