1-adamantyl-[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

C26H32FN5O2 — CID 176862701

IUPAC1-adamantyl-[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
SMILESCC(C)(F)c1nc(-c2ccc(N3CC4CC(C3)N4C(=O)C34CC5CC(CC(C5)C3)C4)nc2)no1
InChIInChI=1S/C26H32FN5O2/c1-25(2,27)23-29-22(30-34-23)18-3-4-21(28-12-18)31-13-19-8-20(14-31)32(19)24(33)26-9-15-5-16(10-26)7-17(6-15)11-26/h3-4,12,15-17,19-20H,5-11,13-14H2,1-2H3
InChIKeyNFRVSGGHGKFGQI-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.34
Rot. Bonds4

About 1-adamantyl-[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

1-adamantyl-[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 (PubChem CID 176862701) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-adamantyl-[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.

Molecular Properties

Compound Name1-adamantyl-[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
PubChem CID176862701
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name1-adamantyl-[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
SMILESCC(C)(F)c1nc(-c2ccc(N3CC4CC(C3)N4C(=O)C34CC5CC(CC(C5)C3)C4)nc2)no1
InChIInChI=1S/C26H32FN5O2/c1-25(2,27)23-29-22(30-34-23)18-3-4-21(28-12-18)31-13-19-8-20(14-31)32(19)24(33)26-9-15-5-16(10-26)7-17(6-15)11-26/h3-4,12,15-17,19-20H,5-11,13-14H2,1-2H3
InChIKeyNFRVSGGHGKFGQI-UHFFFAOYSA-N
XLogP4.34
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[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?
The IUPAC name of 1-adamantyl-[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 176862701) is 1-adamantyl-[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.
What is the SMILES notation for 1-adamantyl-[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?
The canonical SMILES for 1-adamantyl-[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 is CC(C)(F)c1nc(-c2ccc(N3CC4CC(C3)N4C(=O)C34CC5CC(CC(C5)C3)C4)nc2)no1.
What is the InChIKey of 1-adamantyl-[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?
The InChIKey is NFRVSGGHGKFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-25(2,27)23-29-22(30-34-23)18-3-4-21(28-12-18)31-13-19-8-20(14-31)32(19)24(33)26-9-15-5-16(10-26)7-17(6-15)11-26/h3-4,12,15-17,19-20H,5-11,13-14H2,1-2H3.
What are the key properties of 1-adamantyl-[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?
1-adamantyl-[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 has a molecular weight of 465.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[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 is sourced from PubChem (CID 176862701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).