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

C34H31FN6O4 — CID 68714456

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

1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68714456) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68714456
• Molecular Formula: C34H31FN6O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)c1ccc(CNC(=O)c2cc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ccnc3[nH]2)cc1
• InChI: InChI=1S/C34H31FN6O4/c1-41(2)25-11-3-21(4-12-25)20-37-31(42)28-19-27-29(15-18-36-30(27)40-28)45-26-13-9-24(10-14-26)39-33(44)34(16-17-34)32(43)38-23-7-5-22(35)6-8-23/h3-15,18-19H,16-17,20H2,1-2H3,(H,36,40)(H,37,42)(H,38,43)(H,39,44)
• InChIKey: RURRCQHATHWKNX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68714456) is 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)c1ccc(CNC(=O)c2cc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ccnc3[nH]2)cc1.

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

The InChIKey is RURRCQHATHWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-41(2)25-11-3-21(4-12-25)20-37-31(42)28-19-27-29(15-18-36-30(27)40-28)45-26-13-9-24(10-14-26)39-33(44)34(16-17-34)32(43)38-23-7-5-22(35)6-8-23/h3-15,18-19H,16-17,20H2,1-2H3,(H,36,40)(H,37,42)(H,38,43)(H,39,44).

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

1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 606.66 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68714456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).