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

C34H31FN6O4 — CID 24955802

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24955802) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-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-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 24955802
• Molecular Formula: C34H31FN6O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)Cc1cccc(NC(=O)c2cc3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4)ccnc3[nH]2)c1
• InChI: InChI=1S/C34H31FN6O4/c1-40(2)20-21-4-3-5-23(18-21)38-31(42)28-19-27-29(14-17-37-30(27)39-28)45-26-12-10-25(11-13-26)41(24-8-6-22(35)7-9-24)33(44)34(15-16-34)32(36)43/h3-14,17-19H,15-16,20H2,1-2H3,(H2,36,43)(H,37,39)(H,38,42)
• InChIKey: SDEJGJJMZRNLLC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 133.65 Ų
• H-Bond Donors: 3
• 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	5.74
H-Bond Donors ≤ 5	3
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 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-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-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24955802) is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-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-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-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-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)Cc1cccc(NC(=O)c2cc3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4)ccnc3[nH]2)c1.

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

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

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-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 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24955802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).