1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C25H22F2N6O4 — CID 143536502

About 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 143536502) has the molecular formula C25H22F2N6O4 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 143536502
• Molecular Formula: C25H22F2N6O4
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CC1NNc2ncc(C(N)=O)c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c21
• InChI: InChI=1S/C25H22F2N6O4/c1-12-19-20(16(21(28)34)11-29-22(19)33-32-12)37-18-7-6-15(10-17(18)27)31-24(36)25(8-9-25)23(35)30-14-4-2-13(26)3-5-14/h2-7,10-12,32H,8-9H2,1H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)
• InChIKey: XFXGYJLCPNVZTP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 147.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 143536502) is 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CC1NNc2ncc(C(N)=O)c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c21.

What is the InChIKey of 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XFXGYJLCPNVZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4/c1-12-19-20(16(21(28)34)11-29-22(19)33-32-12)37-18-7-6-15(10-17(18)27)31-24(36)25(8-9-25)23(35)30-14-4-2-13(26)3-5-14/h2-7,10-12,32H,8-9H2,1H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36).

What are the key properties of 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 508.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).