N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide

C27H29F2N7O2 — CID 155460199

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide (PubChem CID 155460199) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide.

Molecular Properties

• Compound Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide
• PubChem CID: 155460199
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide
• SMILES: C=C/N=C(/N=C(\C)C(=O)Nc1cc(F)c2nn(C)cc2c1N1C[C@@H]2CC[C@H]1CN2)c1c(F)cccc1OC
• InChI: InChI=1S/C27H29F2N7O2/c1-5-30-26(23-19(28)7-6-8-22(23)38-4)32-15(2)27(37)33-21-11-20(29)24-18(14-35(3)34-24)25(21)36-13-16-9-10-17(36)12-31-16/h5-8,11,14,16-17,31H,1,9-10,12-13H2,2-4H3,(H,33,37)/b30-26+,32-15+/t16-,17-/m0/s1
• InChIKey: RVOUWHFBZSKDMY-OUJSLXQTSA-N
• XLogP: 3.79
• TPSA: 96.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide?

The IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide (CID 155460199) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide.

What is the SMILES notation for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide?

The canonical SMILES for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide is C=C/N=C(/N=C(\C)C(=O)Nc1cc(F)c2nn(C)cc2c1N1C[C@@H]2CC[C@H]1CN2)c1c(F)cccc1OC.

What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide?

The InChIKey is RVOUWHFBZSKDMY-OUJSLXQTSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-5-30-26(23-19(28)7-6-8-22(23)38-4)32-15(2)27(37)33-21-11-20(29)24-18(14-35(3)34-24)25(21)36-13-16-9-10-17(36)12-31-16/h5-8,11,14,16-17,31H,1,9-10,12-13H2,2-4H3,(H,33,37)/b30-26+,32-15+/t16-,17-/m0/s1.

What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide?

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide has a molecular weight of 521.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-2-methylindazol-5-yl]-2-[N-ethenyl-C-(2-fluoro-6-methoxyphenyl)carbonimidoyl]iminopropanamide is sourced from PubChem (CID 155460199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).