[(1R,4R)-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

C29H34F3N5O2 — CID 58589162

IUPAC[(1R,4R)-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
SMILESCc1ccn(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1
InChIInChI=1S/C29H34F3N5O2/c1-18-10-12-35(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/h6-10,12,15,21,23-24H,5,11,13-14,16-17H2,1-4H3/t21-,23+,24+/m0/s1
InChIKeyYRZZGXJFCDBGHK-QPTUXGOLSA-N
MW541.62 g/mol
LogP5.35
Rot. Bonds8

About [(1R,4R)-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

[(1R,4R)-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 (PubChem CID 58589162) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is [(1R,4R)-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.

Molecular Properties

Compound Name[(1R,4R)-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
PubChem CID58589162
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name[(1R,4R)-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
SMILESCc1ccn(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)n1
InChIInChI=1S/C29H34F3N5O2/c1-18-10-12-35(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/h6-10,12,15,21,23-24H,5,11,13-14,16-17H2,1-4H3/t21-,23+,24+/m0/s1
InChIKeyYRZZGXJFCDBGHK-QPTUXGOLSA-N
XLogP5.35
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R)-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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-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?
The IUPAC name of [(1R,4R)-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 (CID 58589162) is [(1R,4R)-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.
What is the SMILES notation for [(1R,4R)-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?
The canonical SMILES for [(1R,4R)-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 is 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 [(1R,4R)-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?
The InChIKey is YRZZGXJFCDBGHK-QPTUXGOLSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-18-10-12-35(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/h6-10,12,15,21,23-24H,5,11,13-14,16-17H2,1-4H3/t21-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-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?
[(1R,4R)-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 has a molecular weight of 541.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-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 is sourced from PubChem (CID 58589162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).