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

C23H44FN7O3S — CID 163916900

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

2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 163916900) has the molecular formula C23H44FN7O3S and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 163916900
• Molecular Formula: C23H44FN7O3S
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.32
• IUPAC Name: 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCCCN1CCC(N2CCC(C)(S(C)(=O)=O)CC2)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
• InChI: InChI=1S/C23H44FN7O3S/c1-4-5-9-29-10-6-18(30-11-7-23(2,8-12-30)35(3,33)34)17(15-29)27-22(32)19-20(25)28-31-14-16(24)13-26-21(19)31/h16-21,26,28H,4-15,25H2,1-3H3,(H,27,32)
• InChIKey: QXAYQKPQHKRGFY-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 123.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 163916900) is 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCN1CCC(N2CCC(C)(S(C)(=O)=O)CC2)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1.

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

The InChIKey is QXAYQKPQHKRGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44FN7O3S/c1-4-5-9-29-10-6-18(30-11-7-23(2,8-12-30)35(3,33)34)17(15-29)27-22(32)19-20(25)28-31-14-16(24)13-26-21(19)31/h16-21,26,28H,4-15,25H2,1-3H3,(H,27,32).

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

2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.72 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-butyl-4-(4-methyl-4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163916900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).