2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H29FN6O4 — CID 68708474

About 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68708474) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68708474
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)CCNC(=O)c1cc2c(Oc3ccc(C4CC4(C(N)=O)C(=O)Nc4ccc(F)cc4)cc3)ccnc2[nH]1
• InChI: InChI=1S/C29H29FN6O4/c1-36(2)14-13-33-26(37)23-15-21-24(11-12-32-25(21)35-23)40-20-9-3-17(4-10-20)22-16-29(22,27(31)38)28(39)34-19-7-5-18(30)6-8-19/h3-12,15,22H,13-14,16H2,1-2H3,(H2,31,38)(H,32,35)(H,33,37)(H,34,39)
• InChIKey: QYCNGGKELSPLCF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 142.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
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 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68708474) is 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)CCNC(=O)c1cc2c(Oc3ccc(C4CC4(C(N)=O)C(=O)Nc4ccc(F)cc4)cc3)ccnc2[nH]1.

What is the InChIKey of 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is QYCNGGKELSPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-36(2)14-13-33-26(37)23-15-21-24(11-12-32-25(21)35-23)40-20-9-3-17(4-10-20)22-16-29(22,27(31)38)28(39)34-19-7-5-18(30)6-8-19/h3-12,15,22H,13-14,16H2,1-2H3,(H2,31,38)(H,32,35)(H,33,37)(H,34,39).

What are the key properties of 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 544.59 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[2-(dimethylamino)ethylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).