2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide

C27H32F2N6O4S — CID 170791503

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide
SMILESO=C(Nc1cc2nccn2c(N2CCC(F)(F)CC2)n1)c1ccc(S(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H32F2N6O4S/c28-27(29)7-12-34(13-8-27)25-32-22(18-23-30-9-14-35(23)25)31-24(37)20-2-1-19(40(38,39)16-15-36)17-21(20)33-10-5-26(3-4-26)6-11-33/h1-2,9,14,17-18,36H,3-8,10-13,15-16H2,(H,31,37)
InChIKeyHFQOVWTUAAHMAT-UHFFFAOYSA-N
MW574.65 g/mol
LogP3.36
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide (PubChem CID 170791503) has the molecular formula C27H32F2N6O4S and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide
PubChem CID170791503
Molecular FormulaC27H32F2N6O4S
Molecular Weight574.65 g/mol
Exact Mass574.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide
SMILESO=C(Nc1cc2nccn2c(N2CCC(F)(F)CC2)n1)c1ccc(S(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H32F2N6O4S/c28-27(29)7-12-34(13-8-27)25-32-22(18-23-30-9-14-35(23)25)31-24(37)20-2-1-19(40(38,39)16-15-36)17-21(20)33-10-5-26(3-4-26)6-11-33/h1-2,9,14,17-18,36H,3-8,10-13,15-16H2,(H,31,37)
InChIKeyHFQOVWTUAAHMAT-UHFFFAOYSA-N
XLogP3.36
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(3-hydroxypropylsulfonyl)benzamide
CID 163685208
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331557
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331915
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfanylamino)benzamide;ethane
CID 170791759
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-fluoroimidazo[1,2-a]pyrazin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484659
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170573180
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331771
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 154957797
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
CID 154609149
N-[7-(5-azaspiro[2.4]heptan-5-yl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzamide
CID 177373043
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-methylimidazo[1,2-a]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484715

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide (CID 170791503) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide is O=C(Nc1cc2nccn2c(N2CCC(F)(F)CC2)n1)c1ccc(S(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide?
The InChIKey is HFQOVWTUAAHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4S/c28-27(29)7-12-34(13-8-27)25-32-22(18-23-30-9-14-35(23)25)31-24(37)20-2-1-19(40(38,39)16-15-36)17-21(20)33-10-5-26(3-4-26)6-11-33/h1-2,9,14,17-18,36H,3-8,10-13,15-16H2,(H,31,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide has a molecular weight of 574.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-7-yl]-4-(2-hydroxyethylsulfonyl)benzamide is sourced from PubChem (CID 170791503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).