2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C28H32N6O3 — CID 66952841

About 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952841) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
• PubChem CID: 66952841
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
• SMILES: Cc1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)c4cccnc4)CC3)c2)c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C28H32N6O3/c1-17-25-23(14-28(2,3)15-24(25)35)34(32-17)20-6-7-21(26(29)36)22(13-20)31-19-8-11-33(12-9-19)27(37)18-5-4-10-30-16-18/h4-7,10,13,16,19,31H,8-9,11-12,14-15H2,1-3H3,(H2,29,36)
• InChIKey: XKDLLKXEBIFXSB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?

The IUPAC name of 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952841) is 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

What is the SMILES notation for 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?

The canonical SMILES for 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)c4cccnc4)CC3)c2)c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?

The InChIKey is XKDLLKXEBIFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17-25-23(14-28(2,3)15-24(25)35)34(32-17)20-6-7-21(26(29)36)22(13-20)31-19-8-11-33(12-9-19)27(37)18-5-4-10-30-16-18/h4-7,10,13,16,19,31H,8-9,11-12,14-15H2,1-3H3,(H2,29,36).

What are the key properties of 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?

2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 500.60 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).