2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide

C26H35FN6O3S — CID 146806006

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H35FN6O3S/c1-3-37(35,36)31-20-4-5-21(22(17-20)32-14-10-26(8-9-26)11-15-32)24(34)29-23-16-18(2)28-25(30-23)33-12-6-19(27)7-13-33/h4-5,16-17,19,31H,3,6-15H2,1-2H3,(H,28,29,30,34)
InChIKeyRZAVFYIJWWSDGM-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.12
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide (PubChem CID 146806006) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide
PubChem CID146806006
Molecular FormulaC26H35FN6O3S
Molecular Weight530.67 g/mol
Exact Mass530.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H35FN6O3S/c1-3-37(35,36)31-20-4-5-21(22(17-20)32-14-10-26(8-9-26)11-15-32)24(34)29-23-16-18(2)28-25(30-23)33-12-6-19(27)7-13-33/h4-5,16-17,19,31H,3,6-15H2,1-2H3,(H,28,29,30,34)
InChIKeyRZAVFYIJWWSDGM-UHFFFAOYSA-N
XLogP4.12
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide (CID 146806006) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide?
The InChIKey is RZAVFYIJWWSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c1-3-37(35,36)31-20-4-5-21(22(17-20)32-14-10-26(8-9-26)11-15-32)24(34)29-23-16-18(2)28-25(30-23)33-12-6-19(27)7-13-33/h4-5,16-17,19,31H,3,6-15H2,1-2H3,(H,28,29,30,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 146806006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).