6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C25H33N9O4 — CID 170739252

About 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 170739252) has the molecular formula C25H33N9O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 170739252
• Molecular Formula: C25H33N9O4
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.27
• IUPAC Name: 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(NC(=O)CCN2CCC(C)(O)CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H33N9O4/c1-25(37)9-12-34(13-10-25)11-8-20(35)29-19-14-18(21(31-30-19)24(36)26-2)28-17-7-5-6-16(22(17)38-4)23-27-15-33(3)32-23/h5-7,14-15,37H,8-13H2,1-4H3,(H,26,36)(H2,28,29,30,35)
• InChIKey: PCRRFQLNXSDEIF-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 159.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 170739252) is 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)CCN2CCC(C)(O)CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The InChIKey is PCRRFQLNXSDEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4/c1-25(37)9-12-34(13-10-25)11-8-20(35)29-19-14-18(21(31-30-19)24(36)26-2)28-17-7-5-6-16(22(17)38-4)23-27-15-33(3)32-23/h5-7,14-15,37H,8-13H2,1-4H3,(H,26,36)(H2,28,29,30,35).

What are the key properties of 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 170739252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).