[(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

C30H36F3N5O2 — CID 90757755

IUPAC[(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
SMILESCc1cc(C)n(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1
InChIInChI=1S/C30H36F3N5O2/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/h7-10,13,15,22,24-25H,6,11-12,14,16-17H2,1-5H3/t22-,24-,25-/m0/s1
InChIKeyUPBIQWBUAHKQJW-HVCNVCAESA-N
MW555.65 g/mol
LogP5.66
Rot. Bonds8

About [(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-[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 90757755) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is [(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-[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 CID90757755
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC Name[(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
SMILESCc1cc(C)n(CCCOc2ccc([C@H](C)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1
InChIInChI=1S/C30H36F3N5O2/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/h7-10,13,15,22,24-25H,6,11-12,14,16-17H2,1-5H3/t22-,24-,25-/m0/s1
InChIKeyUPBIQWBUAHKQJW-HVCNVCAESA-N
XLogP5.66
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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CID 118479305
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Frequently Asked Questions

What is the IUPAC name of [(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-[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 90757755) is [(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-[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-[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.
What is the InChIKey of [(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 UPBIQWBUAHKQJW-HVCNVCAESA-N. The full InChI is InChI=1S/C30H36F3N5O2/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/h7-10,13,15,22,24-25H,6,11-12,14,16-17H2,1-5H3/t22-,24-,25-/m0/s1.
What are the key properties of [(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-[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 555.65 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 90757755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).