1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

C29H36FN6O2P — CID 164809719

About 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (PubChem CID 164809719) has the molecular formula C29H36FN6O2P and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• PubChem CID: 164809719
• Molecular Formula: C29H36FN6O2P
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• SMILES: CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN[C@H]4C)c2=O)cc1NC
• InChI: InChI=1S/C29H36FN6O2P/c1-7-39(38,8-2)25-10-9-21(17-24(25)31-6)34-13-14-35(29(34)37)28-26-20(5)32-12-11-23(26)33-36(28)22-15-18(3)27(30)19(4)16-22/h9-10,13-17,20,31-32H,7-8,11-12H2,1-6H3/t20-/m0/s1
• InChIKey: FJFNTFNCBUFFFY-FQEVSTJZSA-N
• XLogP: 4.85
• TPSA: 85.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The IUPAC name of 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (CID 164809719) is 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

What is the SMILES notation for 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The canonical SMILES for 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN[C@H]4C)c2=O)cc1NC.

What is the InChIKey of 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The InChIKey is FJFNTFNCBUFFFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36FN6O2P/c1-7-39(38,8-2)25-10-9-21(17-24(25)31-6)34-13-14-35(29(34)37)28-26-20(5)32-12-11-23(26)33-36(28)22-15-18(3)27(30)19(4)16-22/h9-10,13-17,20,31-32H,7-8,11-12H2,1-6H3/t20-/m0/s1.

What are the key properties of 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one has a molecular weight of 550.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is sourced from PubChem (CID 164809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).