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

C29H37F2N5O4S — CID 154609149

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCC[C@H]3O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C29H37F2N5O4S/c1-19-17-25(34-27(32-19)36-15-11-29(30,31)12-16-36)33-26(38)21-6-5-20(41(39,40)24-4-2-3-23(24)37)18-22(21)35-13-9-28(7-8-28)10-14-35/h5-6,17-18,23-24,37H,2-4,7-16H2,1H3,(H,32,33,34,38)/t23-,24-/m1/s1
InChIKeyQNBBRVPKWYGXLK-DNQXCXABSA-N
MW589.71 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 154609149) has the molecular formula C29H37F2N5O4S and a molecular weight of 589.71 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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
PubChem CID154609149
Molecular FormulaC29H37F2N5O4S
Molecular Weight589.71 g/mol
Exact Mass589.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCC[C@H]3O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C29H37F2N5O4S/c1-19-17-25(34-27(32-19)36-15-11-29(30,31)12-16-36)33-26(38)21-6-5-20(41(39,40)24-4-2-3-23(24)37)18-22(21)35-13-9-28(7-8-28)10-14-35/h5-6,17-18,23-24,37H,2-4,7-16H2,1H3,(H,32,33,34,38)/t23-,24-/m1/s1
InChIKeyQNBBRVPKWYGXLK-DNQXCXABSA-N
XLogP4.34
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.34
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-[(1R,2R)-2-hydroxycyclopentyl]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-[(1R,2R)-2-hydroxycyclopentyl]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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide (CID 154609149) is 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.
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-[(1R,2R)-2-hydroxycyclopentyl]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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCC[C@H]3O)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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide?
The InChIKey is QNBBRVPKWYGXLK-DNQXCXABSA-N. The full InChI is InChI=1S/C29H37F2N5O4S/c1-19-17-25(34-27(32-19)36-15-11-29(30,31)12-16-36)33-26(38)21-6-5-20(41(39,40)24-4-2-3-23(24)37)18-22(21)35-13-9-28(7-8-28)10-14-35/h5-6,17-18,23-24,37H,2-4,7-16H2,1H3,(H,32,33,34,38)/t23-,24-/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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide?
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 has a molecular weight of 589.71 g/mol, XLogP of 4.34, 6 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-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide is sourced from PubChem (CID 154609149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).