N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide

C26H26FN7O3 — CID 170090312

About N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide

N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 170090312) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 170090312
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COc1cccc(F)c1-n1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2C[C@@H]3CC2CN3)c1=O
• InChI: InChI=1S/C26H26FN7O3/c1-14-30-22-20(32(14)2)8-7-19(24(22)33-13-15-11-16(33)12-28-15)31-25(35)17-9-10-29-34(26(17)36)23-18(27)5-4-6-21(23)37-3/h4-10,15-16,28H,11-13H2,1-3H3,(H,31,35)/t15-,16?/m0/s1
• InChIKey: XZKLJGDCNGTSCL-VYRBHSGPSA-N
• XLogP: 2.38
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide (CID 170090312) is N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide is COc1cccc(F)c1-n1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2C[C@@H]3CC2CN3)c1=O.

What is the InChIKey of N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is XZKLJGDCNGTSCL-VYRBHSGPSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-14-30-22-20(32(14)2)8-7-19(24(22)33-13-15-11-16(33)12-28-15)31-25(35)17-9-10-29-34(26(17)36)23-18(27)5-4-6-21(23)37-3/h4-10,15-16,28H,11-13H2,1-3H3,(H,31,35)/t15-,16?/m0/s1.

What are the key properties of N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 170090312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).