(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol

C21H28BrN5O2 — CID 118263709

IUPAC(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
SMILESO[C@@H]1CN(c2ncc(Br)cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C21H28BrN5O2/c22-14-10-16(21-25-19(26-29-21)13-6-7-13)20(23-11-14)27-9-8-17(18(28)12-27)24-15-4-2-1-3-5-15/h10-11,13,15,17-18,24,28H,1-9,12H2/t17-,18-/m1/s1
InChIKeyYSKKCFNBDHYNFQ-QZTJIDSGSA-N
MW462.39 g/mol
LogP3.63
Rot. Bonds5

About (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol

(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol (PubChem CID 118263709) has the molecular formula C21H28BrN5O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
PubChem CID118263709
Molecular FormulaC21H28BrN5O2
Molecular Weight462.39 g/mol
Exact Mass461.14
IUPAC Name(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol
SMILESO[C@@H]1CN(c2ncc(Br)cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C21H28BrN5O2/c22-14-10-16(21-25-19(26-29-21)13-6-7-13)20(23-11-14)27-9-8-17(18(28)12-27)24-15-4-2-1-3-5-15/h10-11,13,15,17-18,24,28H,1-9,12H2/t17-,18-/m1/s1
InChIKeyYSKKCFNBDHYNFQ-QZTJIDSGSA-N
XLogP3.63
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol (CID 118263709) is (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol is O[C@@H]1CN(c2ncc(Br)cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1.
What is the InChIKey of (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
The InChIKey is YSKKCFNBDHYNFQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28BrN5O2/c22-14-10-16(21-25-19(26-29-21)13-6-7-13)20(23-11-14)27-9-8-17(18(28)12-27)24-15-4-2-1-3-5-15/h10-11,13,15,17-18,24,28H,1-9,12H2/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol?
(3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol has a molecular weight of 462.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-bromo-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(cyclohexylamino)piperidin-3-ol is sourced from PubChem (CID 118263709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).