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

C23H42F2N9O2+ — CID 140643800

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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-methylpiperazin-4-ium-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 140643800) has the molecular formula C23H42F2N9O2+ and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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-methylpiperazin-4-ium-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: 140643800
• Molecular Formula: C23H42F2N9O2+
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.34
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[NH+]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
• InChI: InChI=1S/C23H41F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)/p+1
• InChIKey: WAZMRGVERVDVQZ-UHFFFAOYSA-O
• XLogP: -4.16
• TPSA: 122.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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-methylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643800) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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-methylpiperazin-4-ium-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-methylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C[NH+]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.

What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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 WAZMRGVERVDVQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H41F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)/p+1.

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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-methylpiperazin-4-ium-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 514.65 g/mol, XLogP of -4.16, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-4-ium-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 140643800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).