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

C23H41F2N9O2 — CID 140643831

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-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 140643831) has the molecular formula C23H41F2N9O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-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: 140643831
• Molecular Formula: C23H41F2N9O2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.34
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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[C@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CCN1
• InChI: InChI=1S/C23H41F2N9O2/c1-13-11-33(7-4-28-13)23(36)14-2-5-32(6-3-14)19-16(25)9-27-10-17(19)30-22(35)18-20(26)31-34-12-15(24)8-29-21(18)34/h13-21,27-29,31H,2-12,26H2,1H3,(H,30,35)/t13-,15?,16?,17?,18?,19?,20?,21?/m0/s1
• InChIKey: YAQOEQGLBQAAPT-IVGPSZAASA-N
• XLogP: -2.70
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643831) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-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[C@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CCN1.

What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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 YAQOEQGLBQAAPT-IVGPSZAASA-N. The full InChI is InChI=1S/C23H41F2N9O2/c1-13-11-33(7-4-28-13)23(36)14-2-5-32(6-3-14)19-16(25)9-27-10-17(19)30-22(35)18-20(26)31-34-12-15(24)8-29-21(18)34/h13-21,27-29,31H,2-12,26H2,1H3,(H,30,35)/t13-,15?,16?,17?,18?,19?,20?,21?/m0/s1.

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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-[(3S)-3-methylpiperazine-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 513.64 g/mol, XLogP of -2.70, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-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 140643831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).