2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H32ClF3N8O — CID 140643784

About 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643784) has the molecular formula C18H32ClF3N8O and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-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-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643784
• Molecular Formula: C18H32ClF3N8O
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C18H32ClF3N8O/c19-11-7-25-16-14(15(23)27-30(16)9-11)17(31)26-12-8-24-2-1-13(12)29-5-3-28(4-6-29)10-18(20,21)22/h11-16,24-25,27H,1-10,23H2,(H,26,31)
• InChIKey: DHNVUPCABNTJRT-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 100.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-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-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643784) is 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-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-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-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-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1.

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

The InChIKey is DHNVUPCABNTJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClF3N8O/c19-11-7-25-16-14(15(23)27-30(16)9-11)17(31)26-12-8-24-2-1-13(12)29-5-3-28(4-6-29)10-18(20,21)22/h11-16,24-25,27H,1-10,23H2,(H,26,31).

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

2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 468.96 g/mol, XLogP of -1.73, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).