1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one

C47H49F4N9O5S — CID 176735148

About 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one

1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one (PubChem CID 176735148) has the molecular formula C47H49F4N9O5S and a molecular weight of 928.03 g/mol. Its IUPAC name is 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one
• PubChem CID: 176735148
• Molecular Formula: C47H49F4N9O5S
• Molecular Weight: 928.03 g/mol
• Exact Mass: 927.35
• IUPAC Name: 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one
• SMILES: [H]N=S(=O)(c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc(C6CCOCC6)ccc5n4C4(C5=NC(C(F)(F)F)ON5)CC4)[C@H]3C)c2=O)cc1)C1CC1
• InChI: InChI=1S/C47H49F4N9O5S/c1-26-22-32(23-27(2)40(26)48)54-41(59-19-18-58(45(59)62)33-5-7-34(8-6-33)66(53,63)35-9-10-35)39-28(3)57(17-12-36(39)52)42(61)38-25-31-24-30(29-13-20-64-21-14-29)4-11-37(31)60(38)46(15-16-46)43-55-44(65-56-43)47(49,50)51/h4-8,11,18-19,22-25,28-29,35,44,53H,9-10,12-17,20-21,52H2,1-3H3,(H,55,56)/b54-41-/t28-,44?,66?/m0/s1
• InChIKey: BHHWJUGSHUXUFQ-FQTLGUKJSA-N
• XLogP: 7.85
• TPSA: 174.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.03
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one?

The IUPAC name of 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one (CID 176735148) is 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one.

What is the SMILES notation for 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one?

The canonical SMILES for 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one is [H]N=S(=O)(c1ccc(-n2ccn(/C(=N\c3cc(C)c(F)c(C)c3)C3=C(N)CCN(C(=O)c4cc5cc(C6CCOCC6)ccc5n4C4(C5=NC(C(F)(F)F)ON5)CC4)[C@H]3C)c2=O)cc1)C1CC1.

What is the InChIKey of 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one?

The InChIKey is BHHWJUGSHUXUFQ-FQTLGUKJSA-N. The full InChI is InChI=1S/C47H49F4N9O5S/c1-26-22-32(23-27(2)40(26)48)54-41(59-19-18-58(45(59)62)33-5-7-34(8-6-33)66(53,63)35-9-10-35)39-28(3)57(17-12-36(39)52)42(61)38-25-31-24-30(29-13-20-64-21-14-29)4-11-37(31)60(38)46(15-16-46)43-55-44(65-56-43)47(49,50)51/h4-8,11,18-19,22-25,28-29,35,44,53H,9-10,12-17,20-21,52H2,1-3H3,(H,55,56)/b54-41-/t28-,44?,66?/m0/s1.

What are the key properties of 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one?

1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one has a molecular weight of 928.03 g/mol, XLogP of 7.85, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-[(6S)-4-amino-6-methyl-1-[5-(oxan-4-yl)-1-[1-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3-[4-(cyclopropylsulfonimidoyl)phenyl]imidazol-2-one is sourced from PubChem (CID 176735148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).