3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H52FN8O5P — CID 177036155

About 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177036155) has the molecular formula C48H52FN8O5P and a molecular weight of 870.97 g/mol. Its IUPAC name is 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177036155
• Molecular Formula: C48H52FN8O5P
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.38
• IUPAC Name: 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1C(/C(=N/c2ccc(F)c(C3CC3)c2)n2ccn(-c3ccc(CP(C)C)cc3)c2=O)=C(N)CCN1C(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(c2noc(=O)[nH]2)CC1C
• InChI: InChI=1S/C48H52FN8O5P/c1-28-26-48(28,45-52-46(59)62-53-45)57-40-14-9-33(31-16-21-61-22-17-31)23-34(40)24-41(57)44(58)54-18-15-39(50)42(29(54)2)43(51-35-10-13-38(49)37(25-35)32-7-8-32)56-20-19-55(47(56)60)36-11-5-30(6-12-36)27-63(3)4/h5-6,9-14,19-20,23-25,28-29,31-32H,7-8,15-18,21-22,26-27,50H2,1-4H3,(H,52,53,59)/b51-43-
• InChIKey: IMTUJDONXIXADH-QHTNNWRJSA-N
• XLogP: 7.93
• TPSA: 158.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177036155) is 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC1C(/C(=N/c2ccc(F)c(C3CC3)c2)n2ccn(-c3ccc(CP(C)C)cc3)c2=O)=C(N)CCN1C(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(c2noc(=O)[nH]2)CC1C.

What is the InChIKey of 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is IMTUJDONXIXADH-QHTNNWRJSA-N. The full InChI is InChI=1S/C48H52FN8O5P/c1-28-26-48(28,45-52-46(59)62-53-45)57-40-14-9-33(31-16-21-61-22-17-31)23-34(40)24-41(57)44(58)54-18-15-39(50)42(29(54)2)43(51-35-10-13-38(49)37(25-35)32-7-8-32)56-20-19-55(47(56)60)36-11-5-30(6-12-36)27-63(3)4/h5-6,9-14,19-20,23-25,28-29,31-32H,7-8,15-18,21-22,26-27,50H2,1-4H3,(H,52,53,59)/b51-43-.

What are the key properties of 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 870.97 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-amino-5-[N-(3-cyclopropyl-4-fluorophenyl)-C-[3-[4-(dimethylphosphanylmethyl)phenyl]-2-oxoimidazol-1-yl]carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177036155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).