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

C27H35F2N5O4S — CID 147047669

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H35F2N5O4S/c1-18-15-23(32-25(30-18)34-13-9-27(28,29)10-14-34)31-24(36)21-4-3-20(39(37,38)19(2)17-35)16-22(21)33-11-7-26(5-6-26)8-12-33/h3-4,15-16,19,35H,5-14,17H2,1-2H3,(H,30,31,32,36)/t19-/m0/s1
InChIKeyBARVGFBUYXPLBL-IBGZPJMESA-N
MW563.67 g/mol
LogP3.81
Rot. Bonds7

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide (PubChem CID 147047669) has the molecular formula C27H35F2N5O4S and a molecular weight of 563.67 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-[(2S)-1-hydroxypropan-2-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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide
PubChem CID147047669
Molecular FormulaC27H35F2N5O4S
Molecular Weight563.67 g/mol
Exact Mass563.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C27H35F2N5O4S/c1-18-15-23(32-25(30-18)34-13-9-27(28,29)10-14-34)31-24(36)21-4-3-20(39(37,38)19(2)17-35)16-22(21)33-11-7-26(5-6-26)8-12-33/h3-4,15-16,19,35H,5-14,17H2,1-2H3,(H,30,31,32,36)/t19-/m0/s1
InChIKeyBARVGFBUYXPLBL-IBGZPJMESA-N
XLogP3.81
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide 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-[(2S)-1-hydroxypropan-2-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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide (CID 147047669) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(2S)-1-hydroxypropan-2-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-[(2S)-1-hydroxypropan-2-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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide is Cc1cc(NC(=O)c2ccc(S(=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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide?
The InChIKey is BARVGFBUYXPLBL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35F2N5O4S/c1-18-15-23(32-25(30-18)34-13-9-27(28,29)10-14-34)31-24(36)21-4-3-20(39(37,38)19(2)17-35)16-22(21)33-11-7-26(5-6-26)8-12-33/h3-4,15-16,19,35H,5-14,17H2,1-2H3,(H,30,31,32,36)/t19-/m0/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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide has a molecular weight of 563.67 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 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-[(2S)-1-hydroxypropan-2-yl]sulfonylbenzamide is sourced from PubChem (CID 147047669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).