N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

C23H25F4N7O2 — CID 22252426

About N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (PubChem CID 22252426) has the molecular formula C23H25F4N7O2 and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
• PubChem CID: 22252426
• Molecular Formula: C23H25F4N7O2
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
• SMILES: CCN1CCN(c2c(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)cnc3c2c(C)nn3C)CC1
• InChI: InChI=1S/C23H25F4N7O2/c1-4-32-7-9-33(10-8-32)20-18(12-28-21-19(20)14(2)30-31(21)3)29-22(36)34(13-35)15-5-6-17(24)16(11-15)23(25,26)27/h5-6,11-13H,4,7-10H2,1-3H3,(H,29,36)
• InChIKey: XPALJJRBNYUFOJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (CID 22252426) is N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.

What is the SMILES notation for N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The canonical SMILES for N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is CCN1CCN(c2c(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)cnc3c2c(C)nn3C)CC1.

What is the InChIKey of N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The InChIKey is XPALJJRBNYUFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7O2/c1-4-32-7-9-33(10-8-32)20-18(12-28-21-19(20)14(2)30-31(21)3)29-22(36)34(13-35)15-5-6-17(24)16(11-15)23(25,26)27/h5-6,11-13H,4,7-10H2,1-3H3,(H,29,36).

What are the key properties of N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide has a molecular weight of 507.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethylpiperazin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 22252426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).