N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H27F3N6O2 — CID 144865193

About N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 144865193) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 144865193
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: C=CCCNC1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
• InChI: InChI=1S/C25H27F3N6O2/c1-2-3-11-29-18-9-12-33(13-10-18)23(35)16-34-15-17-14-19(7-8-20(17)32-34)30-24(36)21-5-4-6-22(31-21)25(26,27)28/h2,4-8,14-15,18,29H,1,3,9-13,16H2,(H,30,36)
• InChIKey: QIIZBSUWFMFGNA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 144865193) is N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is C=CCCNC1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.

What is the InChIKey of N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is QIIZBSUWFMFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-2-3-11-29-18-9-12-33(13-10-18)23(35)16-34-15-17-14-19(7-8-20(17)32-34)30-24(36)21-5-4-6-22(31-21)25(26,27)28/h2,4-8,14-15,18,29H,1,3,9-13,16H2,(H,30,36).

What are the key properties of N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 144865193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).