2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H35F2N9O2 — CID 134577738

About 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-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 134577738) has the molecular formula C20H35F2N9O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-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: 134577738
• Molecular Formula: C20H35F2N9O2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.29
• IUPAC Name: 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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)C1N1CCN(C(=O)C2CNC2)CC1
• InChI: InChI=1S/C20H35F2N9O2/c21-12-7-26-18-15(17(23)28-31(18)10-12)19(32)27-14-9-25-8-13(22)16(14)29-1-3-30(4-2-29)20(33)11-5-24-6-11/h11-18,24-26,28H,1-10,23H2,(H,27,32)
• InChIKey: MJMRALGNRZTCIQ-UHFFFAOYSA-N
• XLogP: -3.87
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577738) is 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-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)C1N1CCN(C(=O)C2CNC2)CC1.

What is the InChIKey of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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 MJMRALGNRZTCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2N9O2/c21-12-7-26-18-15(17(23)28-31(18)10-12)19(32)27-14-9-25-8-13(22)16(14)29-1-3-30(4-2-29)20(33)11-5-24-6-11/h11-18,24-26,28H,1-10,23H2,(H,27,32).

What are the key properties of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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-(azetidine-3-carbonyl)piperazin-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 471.56 g/mol, XLogP of -3.87, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-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 134577738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).