[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C₅₉H₇₀F₆N₁₀O₄ — CID 159664659

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 159664659) has the molecular formula C₅₉H₇₀F₆N₁₀O₄ and a molecular weight of 1097.26 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 159664659
• Molecular Formula: C₅₉H₇₀F₆N₁₀O₄
• Molecular Weight: 1097.26 g/mol
• Exact Mass: 1096.55
• IUPAC Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: Cc1cc(C)n(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1.Cc1ccn(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1
• InChI: InChI=1S/C30H36F3N5O2.C29H34F3N5O2/c1-18-13-19(2)38(35-18)11-6-12-40-28-10-8-26(20(3)21(28)4)22(5)36-16-25-14-24(36)17-37(25)29(39)27-9-7-23(15-34-27)30(31,32)33;1-18-10-12-35(34-18)11-5-13-39-27-9-7-25(19(2)20(27)3)21(4)36-16-24-14-23(36)17-37(24)28(38)26-8-6-22(15-33-26)29(30,31)32/h7-10,13,15,22,24-25H,6,11-12,14,16-17H2,1-5H3;6-10,12,15,21,23-24H,5,11,13-14,16-17H2,1-4H3/t22-,24-,25-;21-,23-,24-/m00/s1
• InChIKey: MTGBZEPSRLBXAT-PPRWFARNSA-N
• XLogP: 11.01
• TPSA: 126.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.26
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 159664659) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1cc(C)n(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1.Cc1ccn(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1.

What is the InChIKey of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is MTGBZEPSRLBXAT-PPRWFARNSA-N. The full InChI is InChI=1S/C30H36F3N5O2.C29H34F3N5O2/c1-18-13-19(2)38(35-18)11-6-12-40-28-10-8-26(20(3)21(28)4)22(5)36-16-25-14-24(36)17-37(25)29(39)27-9-7-23(15-34-27)30(31,32)33;1-18-10-12-35(34-18)11-5-13-39-27-9-7-25(19(2)20(27)3)21(4)36-16-24-14-23(36)17-37(24)28(38)26-8-6-22(15-33-26)29(30,31)32/h7-10,13,15,22,24-25H,6,11-12,14,16-17H2,1-5H3;6-10,12,15,21,23-24H,5,11,13-14,16-17H2,1-4H3/t22-,24-,25-;21-,23-,24-/m00/s1.

What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1097.26 g/mol, XLogP of 11.01, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(3-methylpyrazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 159664659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159664659 — identifiers, structure, computed properties (public domain)

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