N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide

C27H23FN6O3S — CID 137386073

About N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 137386073) has the molecular formula C27H23FN6O3S and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
• PubChem CID: 137386073
• Molecular Formula: C27H23FN6O3S
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide
• SMILES: NC1=NC=CC2C3C=C(CNC(=O)c4ccnc(Cc5cc(S(N)(=O)=O)c6ncc(F)cc6c5)c4)C=CC123
• InChI: InChI=1S/C27H23FN6O3S/c28-19-11-18-7-16(10-23(38(30,36)37)24(18)33-14-19)8-20-12-17(2-5-31-20)25(35)34-13-15-1-4-27-21(22(27)9-15)3-6-32-26(27)29/h1-7,9-12,14,21-22H,8,13H2,(H2,29,32)(H,34,35)(H2,30,36,37)
• InChIKey: XFQQKAVAAYRKFK-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 153.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 137386073) is N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is NC1=NC=CC2C3C=C(CNC(=O)c4ccnc(Cc5cc(S(N)(=O)=O)c6ncc(F)cc6c5)c4)C=CC123.

What is the InChIKey of N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?

The InChIKey is XFQQKAVAAYRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3S/c28-19-11-18-7-16(10-23(38(30,36)37)24(18)33-14-19)8-20-12-17(2-5-31-20)25(35)34-13-15-1-4-27-21(22(27)9-15)3-6-32-26(27)29/h1-7,9-12,14,21-22H,8,13H2,(H2,29,32)(H,34,35)(H2,30,36,37).

What are the key properties of N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide?

N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-3-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraen-9-yl)methyl]-2-[(3-fluoro-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 137386073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).