2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide

C28H36F2N6O3S — CID 147586960

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)C3CN(C)C3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H36F2N6O3S/c1-19-15-24(33-26(31-19)36-13-9-28(29,30)10-14-36)32-25(37)22-4-3-20(40(38,39)21-17-34(2)18-21)16-23(22)35-11-7-27(5-6-27)8-12-35/h3-4,15-16,21H,5-14,17-18H2,1-2H3,(H,31,32,33,37)
InChIKeyFXNLBCHONRPEBL-UHFFFAOYSA-N
MW574.70 g/mol
LogP3.74
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide (PubChem CID 147586960) has the molecular formula C28H36F2N6O3S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide
PubChem CID147586960
Molecular FormulaC28H36F2N6O3S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)C3CN(C)C3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C28H36F2N6O3S/c1-19-15-24(33-26(31-19)36-13-9-28(29,30)10-14-36)32-25(37)22-4-3-20(40(38,39)21-17-34(2)18-21)16-23(22)35-11-7-27(5-6-27)8-12-35/h3-4,15-16,21H,5-14,17-18H2,1-2H3,(H,31,32,33,37)
InChIKeyFXNLBCHONRPEBL-UHFFFAOYSA-N
XLogP3.74
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide (CID 147586960) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)C3CN(C)C3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide?
The InChIKey is FXNLBCHONRPEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3S/c1-19-15-24(33-26(31-19)36-13-9-28(29,30)10-14-36)32-25(37)22-4-3-20(40(38,39)21-17-34(2)18-21)16-23(22)35-11-7-27(5-6-27)8-12-35/h3-4,15-16,21H,5-14,17-18H2,1-2H3,(H,31,32,33,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide has a molecular weight of 574.70 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-methylazetidin-3-yl)sulfonylbenzamide is sourced from PubChem (CID 147586960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).