9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide

C26H33F2N9O5 — CID 163598250

About 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide

9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide (PubChem CID 163598250) has the molecular formula C26H33F2N9O5 and a molecular weight of 589.60 g/mol. Its IUPAC name is 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide.

Molecular Properties

• Compound Name: 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide
• PubChem CID: 163598250
• Molecular Formula: C26H33F2N9O5
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.26
• IUPAC Name: 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide
• SMILES: NC1C(C(=O)Nc2cncc(F)c2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C2=C[N+]1([O-])[NH+]([O-])C=C(F)/C=N\2
• InChI: InChI=1S/C26H33F2N9O5/c27-17-9-31-21-13-37(41,36(40)12-17)24(29)22(21)25(38)32-20-11-30-10-19(28)23(20)34-3-1-16(2-4-34)26(39)35-7-5-33(6-8-35)18-14-42-15-18/h9-13,16,18,22,24,36H,1-8,14-15,29H2,(H,32,38)/b17-12?,31-9-
• InChIKey: GVIOLBUFNWXYGS-OHTPEVESSA-N
• XLogP: -0.82
• TPSA: 166.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide?

The IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide (CID 163598250) is 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide.

What is the SMILES notation for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide?

The canonical SMILES for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide is NC1C(C(=O)Nc2cncc(F)c2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C2=C[N+]1([O-])[NH+]([O-])C=C(F)/C=N\2.

What is the InChIKey of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide?

The InChIKey is GVIOLBUFNWXYGS-OHTPEVESSA-N. The full InChI is InChI=1S/C26H33F2N9O5/c27-17-9-31-21-13-37(41,36(40)12-17)24(29)22(21)25(38)32-20-11-30-10-19(28)23(20)34-3-1-16(2-4-34)26(39)35-7-5-33(6-8-35)18-14-42-15-18/h9-13,16,18,22,24,36H,1-8,14-15,29H2,(H,32,38)/b17-12?,31-9-.

What are the key properties of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide?

9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide has a molecular weight of 589.60 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide is sourced from PubChem (CID 163598250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).