[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C28H32F3N5O2 — CID 58588833

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCn2cccn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C28H32F3N5O2/c1-18-19(2)25(38-13-5-12-34-11-4-10-33-34)8-7-24(18)20(3)35-16-23-14-22(35)17-36(23)27(37)21-6-9-26(32-15-21)28(29,30)31/h4,6-11,15,20,22-23H,5,12-14,16-17H2,1-3H3/t20-,22+,23+/m0/s1
InChIKeyFGBNKYNYAQKRKR-MDNUFGMLSA-N
MW527.59 g/mol
LogP5.04
Rot. Bonds8

About [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588833) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588833
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCn2cccn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C28H32F3N5O2/c1-18-19(2)25(38-13-5-12-34-11-4-10-33-34)8-7-24(18)20(3)35-16-23-14-22(35)17-36(23)27(37)21-6-9-26(32-15-21)28(29,30)31/h4,6-11,15,20,22-23H,5,12-14,16-17H2,1-3H3/t20-,22+,23+/m0/s1
InChIKeyFGBNKYNYAQKRKR-MDNUFGMLSA-N
XLogP5.04
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24790444
2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290181
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374968
5-[[4-fluoro-3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374969
5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374970
5-[[2-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374971
2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374972
2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374973
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one
CID 177374974
2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one
CID 177374975
5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one
CID 177374976
5-[[2-fluoro-5-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one
CID 177374977

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588833) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCn2cccn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is FGBNKYNYAQKRKR-MDNUFGMLSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18-19(2)25(38-13-5-12-34-11-4-10-33-34)8-7-24(18)20(3)35-16-23-14-22(35)17-36(23)27(37)21-6-9-26(32-15-21)28(29,30)31/h4,6-11,15,20,22-23H,5,12-14,16-17H2,1-3H3/t20-,22+,23+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 527.59 g/mol, XLogP of 5.04, 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-pyrazol-1-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).