2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

C27H36F2N6O4S — CID 148785380

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H36F2N6O4S/c1-18-15-23(32-25(30-18)35-13-9-27(28,29)10-14-35)31-24(37)21-4-3-20(33-40(38,39)19(2)17-36)16-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,15-16,19,33,36H,5-14,17H2,1-2H3,(H,30,31,32,37)/t19-/m1/s1
InChIKeyOLCRYQGHHMGOJZ-LJQANCHMSA-N
MW578.69 g/mol
LogP3.78
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (PubChem CID 148785380) has the molecular formula C27H36F2N6O4S and a molecular weight of 578.69 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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
PubChem CID148785380
Molecular FormulaC27H36F2N6O4S
Molecular Weight578.69 g/mol
Exact Mass578.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H36F2N6O4S/c1-18-15-23(32-25(30-18)35-13-9-27(28,29)10-14-35)31-24(37)21-4-3-20(33-40(38,39)19(2)17-36)16-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,15-16,19,33,36H,5-14,17H2,1-2H3,(H,30,31,32,37)/t19-/m1/s1
InChIKeyOLCRYQGHHMGOJZ-LJQANCHMSA-N
XLogP3.78
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide with MolForge

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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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (CID 148785380) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.
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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The InChIKey is OLCRYQGHHMGOJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36F2N6O4S/c1-18-15-23(32-25(30-18)35-13-9-27(28,29)10-14-35)31-24(37)21-4-3-20(33-40(38,39)19(2)17-36)16-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,15-16,19,33,36H,5-14,17H2,1-2H3,(H,30,31,32,37)/t19-/m1/s1.
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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide has a molecular weight of 578.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 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-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is sourced from PubChem (CID 148785380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).