2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide

C24H27BrF3N5O — CID 171824857

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
SMILESCc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2cc(F)c(Br)cc2N2CCC3(CC2)CC3)n1
InChIInChI=1S/C24H27BrF3N5O/c1-15-12-20(33-10-6-24(27,28)7-11-33)30-22(29-15)31-21(34)16-13-18(26)17(25)14-19(16)32-8-4-23(2-3-23)5-9-32/h12-14H,2-11H2,1H3,(H,29,30,31,34)
InChIKeySBADOICEDSNKDL-UHFFFAOYSA-N
MW538.41 g/mol
LogP5.55
Rot. Bonds4

About 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide (PubChem CID 171824857) has the molecular formula C24H27BrF3N5O and a molecular weight of 538.41 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
PubChem CID171824857
Molecular FormulaC24H27BrF3N5O
Molecular Weight538.41 g/mol
Exact Mass537.14
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
SMILESCc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2cc(F)c(Br)cc2N2CCC3(CC2)CC3)n1
InChIInChI=1S/C24H27BrF3N5O/c1-15-12-20(33-10-6-24(27,28)7-11-33)30-22(29-15)31-21(34)16-13-18(26)17(25)14-19(16)32-8-4-23(2-3-23)5-9-32/h12-14H,2-11H2,1H3,(H,29,30,31,34)
InChIKeySBADOICEDSNKDL-UHFFFAOYSA-N
XLogP5.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide
CID 171825023
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824899
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612
N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824849
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide
CID 175950755
ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
CID 171824975
N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide
CID 169238702
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 162616513
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-(2-chloro-6-methylpyrimidin-4-yl)benzamide
CID 154609106
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
CID 171825068

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide (CID 171824857) is 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide is Cc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2cc(F)c(Br)cc2N2CCC3(CC2)CC3)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide?
The InChIKey is SBADOICEDSNKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3N5O/c1-15-12-20(33-10-6-24(27,28)7-11-33)30-22(29-15)31-21(34)16-13-18(26)17(25)14-19(16)32-8-4-23(2-3-23)5-9-32/h12-14H,2-11H2,1H3,(H,29,30,31,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide has a molecular weight of 538.41 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide is sourced from PubChem (CID 171824857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).