3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide

C30H29F2N7O4 — CID 25071968

About 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide

3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide (PubChem CID 25071968) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide
• PubChem CID: 25071968
• Molecular Formula: C30H29F2N7O4
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide
• SMILES: CCn1ncc2c(NC3CCOCC3)c(C3=NOC(C(=O)Nc4ccc(F)cc4)(C(=O)Nc4ccc(F)cc4)C3)cnc21
• InChI: InChI=1S/C30H29F2N7O4/c1-2-39-27-24(17-34-39)26(35-22-11-13-42-14-12-22)23(16-33-27)25-15-30(43-38-25,28(40)36-20-7-3-18(31)4-8-20)29(41)37-21-9-5-19(32)6-10-21/h3-10,16-17,22H,2,11-15H2,1H3,(H,33,35)(H,36,40)(H,37,41)
• InChIKey: VZJDAYPXZRLERC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide?

The IUPAC name of 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide (CID 25071968) is 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide.

What is the SMILES notation for 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide?

The canonical SMILES for 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide is CCn1ncc2c(NC3CCOCC3)c(C3=NOC(C(=O)Nc4ccc(F)cc4)(C(=O)Nc4ccc(F)cc4)C3)cnc21.

What is the InChIKey of 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide?

The InChIKey is VZJDAYPXZRLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-2-39-27-24(17-34-39)26(35-22-11-13-42-14-12-22)23(16-33-27)25-15-30(43-38-25,28(40)36-20-7-3-18(31)4-8-20)29(41)37-21-9-5-19(32)6-10-21/h3-10,16-17,22H,2,11-15H2,1H3,(H,33,35)(H,36,40)(H,37,41).

What are the key properties of 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide?

3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide has a molecular weight of 589.60 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide is sourced from PubChem (CID 25071968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).