2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H43F2N9O2 — CID 140643818

About 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643818) has the molecular formula C25H43F2N9O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-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-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643818
• Molecular Formula: C25H43F2N9O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.35
• IUPAC Name: 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2CC3)CC1
• InChI: InChI=1S/C25H43F2N9O2/c26-16-11-30-23-20(22(28)32-36(23)14-16)24(37)31-19-13-29-12-18(27)21(19)34-7-1-15(2-8-34)25(38)35-10-9-33-5-3-17(35)4-6-33/h15-23,29-30,32H,1-14,28H2,(H,31,37)
• InChIKey: MDEKQGRLFALYQC-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 121.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-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-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643818) is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-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-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-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-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2CC3)CC1.

What is the InChIKey of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MDEKQGRLFALYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F2N9O2/c26-16-11-30-23-20(22(28)32-36(23)14-16)24(37)31-19-13-29-12-18(27)21(19)34-7-1-15(2-8-34)25(38)35-10-9-33-5-3-17(35)4-6-33/h15-23,29-30,32H,1-14,28H2,(H,31,37).

What are the key properties of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of -2.21, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).