1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C33H25F2N7O3 — CID 68515475

About 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68515475) has the molecular formula C33H25F2N7O3 and a molecular weight of 605.61 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 68515475
• Molecular Formula: C33H25F2N7O3
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.20
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4n[nH]c(-c5ccc(Cn6cccn6)cc5)c34)c(F)c2)CC1
• InChI: InChI=1S/C33H25F2N7O3/c34-22-6-8-23(9-7-22)42(32(44)33(13-14-33)31(36)43)24-10-11-26(25(35)18-24)45-27-12-16-37-30-28(27)29(39-40-30)21-4-2-20(3-5-21)19-41-17-1-15-38-41/h1-12,15-18H,13-14,19H2,(H2,36,43)(H,37,39,40)
• InChIKey: MHPFOPIXHGFUEI-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 132.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
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-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 68515475) is 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4n[nH]c(-c5ccc(Cn6cccn6)cc5)c34)c(F)c2)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is MHPFOPIXHGFUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N7O3/c34-22-6-8-23(9-7-22)42(32(44)33(13-14-33)31(36)43)24-10-11-26(25(35)18-24)45-27-12-16-37-30-28(27)29(39-40-30)21-4-2-20(3-5-21)19-41-17-1-15-38-41/h1-12,15-18H,13-14,19H2,(H2,36,43)(H,37,39,40).

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

1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 605.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[3-[4-(pyrazol-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68515475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).