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

C26H45F2N9O3 — CID 140643790

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643790) has the molecular formula C26H45F2N9O3 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643790
• Molecular Formula: C26H45F2N9O3
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.36
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(N2CCN(C(=O)C3CCN(C4C(F)CNCC4NC(=O)C4C(N)NN5CC(F)CNC45)CC3)CC2)COC1
• InChI: InChI=1S/C26H45F2N9O3/c1-26(14-40-15-26)36-8-6-35(7-9-36)25(39)16-2-4-34(5-3-16)21-18(28)11-30-12-19(21)32-24(38)20-22(29)33-37-13-17(27)10-31-23(20)37/h16-23,30-31,33H,2-15,29H2,1H3,(H,32,38)
• InChIKey: OJBQVRRCIBIONL-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 130.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643790) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(N2CCN(C(=O)C3CCN(C4C(F)CNCC4NC(=O)C4C(N)NN5CC(F)CNC45)CC3)CC2)COC1.

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

The InChIKey is OJBQVRRCIBIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F2N9O3/c1-26(14-40-15-26)36-8-6-35(7-9-36)25(39)16-2-4-34(5-3-16)21-18(28)11-30-12-19(21)32-24(38)20-22(29)33-37-13-17(27)10-31-23(20)37/h16-23,30-31,33H,2-15,29H2,1H3,(H,32,38).

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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 569.70 g/mol, XLogP of -2.59, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-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 140643790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).