1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone

C29H28FN5O2 — CID 176862738

IUPAC1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone
SMILESCC(C)(F)c1nc(-c2ccc(N3CC4CC3CN4C(=O)C(c3ccccc3)c3ccccc3)nc2)no1
InChIInChI=1S/C29H28FN5O2/c1-29(2,30)28-32-26(33-37-28)21-13-14-24(31-16-21)34-17-23-15-22(34)18-35(23)27(36)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,22-23,25H,15,17-18H2,1-2H3
InChIKeyIRLUGHRBXXPNQZ-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.96
Rot. Bonds6

About 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone

1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone (PubChem CID 176862738) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone
PubChem CID176862738
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone
SMILESCC(C)(F)c1nc(-c2ccc(N3CC4CC3CN4C(=O)C(c3ccccc3)c3ccccc3)nc2)no1
InChIInChI=1S/C29H28FN5O2/c1-29(2,30)28-32-26(33-37-28)21-13-14-24(31-16-21)34-17-23-15-22(34)18-35(23)27(36)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,22-23,25H,15,17-18H2,1-2H3
InChIKeyIRLUGHRBXXPNQZ-UHFFFAOYSA-N
XLogP4.96
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone with MolForge

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Launch Full Analysis

Related Compounds

[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone
CID 176862686
N-naphthalen-1-yl-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 175784465
3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175784288
cyclohexyl-[3-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 176862677
3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 175784176
6-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 175784314
N-[2-oxo-2-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 90491551
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 71009966
3-phenylsulfanyl-1-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 90491597
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
tert-butyl 2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 165130455
2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 146461821

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone (CID 176862738) is 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone is CC(C)(F)c1nc(-c2ccc(N3CC4CC3CN4C(=O)C(c3ccccc3)c3ccccc3)nc2)no1.
What is the InChIKey of 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone?
The InChIKey is IRLUGHRBXXPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-29(2,30)28-32-26(33-37-28)21-13-14-24(31-16-21)34-17-23-15-22(34)18-35(23)27(36)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,22-23,25H,15,17-18H2,1-2H3.
What are the key properties of 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone?
1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone has a molecular weight of 497.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone is sourced from PubChem (CID 176862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).