2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H35F2N9O2 — CID 130279891

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130279891) has the molecular formula C23H35F2N9O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 130279891
• Molecular Formula: C23H35F2N9O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.29
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(CC2CCN(c3c(F)cncc3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1=O
• InChI: InChI=1S/C23H35F2N9O2/c1-31-6-7-32(13-18(31)35)11-14-2-4-33(5-3-14)20-16(25)9-27-10-17(20)29-23(36)19-21(26)30-34-12-15(24)8-28-22(19)34/h9-10,14-15,19,21-22,28,30H,2-8,11-13,26H2,1H3,(H,29,36)
• InChIKey: NKZYDCPFMBBTAE-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 122.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130279891) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(CC2CCN(c3c(F)cncc3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1=O.

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

The InChIKey is NKZYDCPFMBBTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N9O2/c1-31-6-7-32(13-18(31)35)11-14-2-4-33(5-3-14)20-16(25)9-27-10-17(20)29-23(36)19-21(26)30-34-12-15(24)8-28-22(19)34/h9-10,14-15,19,21-22,28,30H,2-8,11-13,26H2,1H3,(H,29,36).

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-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-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 507.59 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 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-[(4-methyl-3-oxopiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).