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

C22H39ClFN9O2 — CID 140643718

About 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643718) has the molecular formula C22H39ClFN9O2 and a molecular weight of 516.07 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643718
• Molecular Formula: C22H39ClFN9O2
• Molecular Weight: 516.07 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-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(Cl)C1N1CCC(C(=O)N2CCNCC2)CC1
• InChI: InChI=1S/C22H39ClFN9O2/c23-15-10-27-11-16(29-21(34)17-19(25)30-33-12-14(24)9-28-20(17)33)18(15)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h13-20,26-28,30H,1-12,25H2,(H,29,34)
• InChIKey: HAYQPDHZGZPJHS-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.07
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643718) is 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-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(Cl)C1N1CCC(C(=O)N2CCNCC2)CC1.

What is the InChIKey of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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 HAYQPDHZGZPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClFN9O2/c23-15-10-27-11-16(29-21(34)17-19(25)30-33-12-14(24)9-28-20(17)33)18(15)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h13-20,26-28,30H,1-12,25H2,(H,29,34).

What are the key properties of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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 516.07 g/mol, XLogP of -2.82, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-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 140643718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).