6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane

C25H28BrF2N7O — CID 170328449

IUPAC6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane
SMILESCOc1cc(-c2cn(-c3ccc(Br)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H28BrF2N7O/c1-36-22-15-18(29-23(30-22)34-12-8-25(27,28)9-13-34)19-16-35(32-31-19)20-3-2-17(26)14-21(20)33-10-6-24(4-5-24)7-11-33/h2-3,14-16H,4-13H2,1H3
InChIKeyWJDYIGAQHPWHDK-UHFFFAOYSA-N
MW560.45 g/mol
LogP5.11
Rot. Bonds5

About 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane

6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane (PubChem CID 170328449) has the molecular formula C25H28BrF2N7O and a molecular weight of 560.45 g/mol. Its IUPAC name is 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane
PubChem CID170328449
Molecular FormulaC25H28BrF2N7O
Molecular Weight560.45 g/mol
Exact Mass559.15
IUPAC Name6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane
SMILESCOc1cc(-c2cn(-c3ccc(Br)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C25H28BrF2N7O/c1-36-22-15-18(29-23(30-22)34-12-8-25(27,28)9-13-34)19-16-35(32-31-19)20-3-2-17(26)14-21(20)33-10-6-24(4-5-24)7-11-33/h2-3,14-16H,4-13H2,1H3
InChIKeyWJDYIGAQHPWHDK-UHFFFAOYSA-N
XLogP5.11
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane with MolForge

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Related Compounds

methyl 6-[1-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]triazol-4-yl]-2-(4,4-difluoropiperidin-1-yl)pyrimidine-4-carboxylate
CID 170374365
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]ethanesulfonamide
CID 169266622
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266653
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
CID 169266591
methyl 1-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-1-yl]phenyl]sulfamoyl]cyclopropane-1-carboxylate
CID 169266650
N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide
CID 169266395
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 177282968
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266469
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 170328472
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266229
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-bromophenyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
CID 170178984
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 170328486

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane?
The IUPAC name of 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane (CID 170328449) is 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane is COc1cc(-c2cn(-c3ccc(Br)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane?
The InChIKey is WJDYIGAQHPWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF2N7O/c1-36-22-15-18(29-23(30-22)34-12-8-25(27,28)9-13-34)19-16-35(32-31-19)20-3-2-17(26)14-21(20)33-10-6-24(4-5-24)7-11-33/h2-3,14-16H,4-13H2,1H3.
What are the key properties of 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane?
6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane has a molecular weight of 560.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methoxypyrimidin-4-yl]triazol-1-yl]phenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 170328449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).