2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H32FN9O — CID 134577663

About 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577663) has the molecular formula C16H32FN9O and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 134577663
• Molecular Formula: C16H32FN9O
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.27
• IUPAC Name: 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCC(C2NCNN2C)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
• InChI: InChI=1S/C16H32FN9O/c1-24-4-3-10(14-20-8-21-25(14)2)11(7-24)22-16(27)12-13(18)23-26-6-9(17)5-19-15(12)26/h9-15,19-21,23H,3-8,18H2,1-2H3,(H,22,27)
• InChIKey: MXADXBJWUUDDEK-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 112.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577663) is 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(C2NCNN2C)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1.

What is the InChIKey of 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MXADXBJWUUDDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32FN9O/c1-24-4-3-10(14-20-8-21-25(14)2)11(7-24)22-16(27)12-13(18)23-26-6-9(17)5-19-15(12)26/h9-15,19-21,23H,3-8,18H2,1-2H3,(H,22,27).

What are the key properties of 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of -3.27, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[1-methyl-4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).