N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide

C26H34F2N6O4S — CID 170950117

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CC[C@@]3(C)C[C@H]3C2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C26H34F2N6O4S/c1-17-13-22(32-24(30-17)33-10-6-26(27,28)7-11-33)31-23(36)20-4-3-19(39(37,38)29-8-12-35)14-21(20)34-9-5-25(2)15-18(25)16-34/h3-4,13-14,18,29,35H,5-12,15-16H2,1-2H3,(H,30,31,32,36)/t18-,25-/m0/s1
InChIKeyCLBVJNIBPKKLRM-BVZFJXPGSA-N
MW564.66 g/mol
LogP2.78
Rot. Bonds8

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide (PubChem CID 170950117) has the molecular formula C26H34F2N6O4S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide
PubChem CID170950117
Molecular FormulaC26H34F2N6O4S
Molecular Weight564.66 g/mol
Exact Mass564.23
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CC[C@@]3(C)C[C@H]3C2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C26H34F2N6O4S/c1-17-13-22(32-24(30-17)33-10-6-26(27,28)7-11-33)31-23(36)20-4-3-19(39(37,38)29-8-12-35)14-21(20)34-9-5-25(2)15-18(25)16-34/h3-4,13-14,18,29,35H,5-12,15-16H2,1-2H3,(H,30,31,32,36)/t18-,25-/m0/s1
InChIKeyCLBVJNIBPKKLRM-BVZFJXPGSA-N
XLogP2.78
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide (CID 170950117) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CC[C@@]3(C)C[C@H]3C2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide?
The InChIKey is CLBVJNIBPKKLRM-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H34F2N6O4S/c1-17-13-22(32-24(30-17)33-10-6-26(27,28)7-11-33)31-23(36)20-4-3-19(39(37,38)29-8-12-35)14-21(20)34-9-5-25(2)15-18(25)16-34/h3-4,13-14,18,29,35H,5-12,15-16H2,1-2H3,(H,30,31,32,36)/t18-,25-/m0/s1.
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide?
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide has a molecular weight of 564.66 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide is sourced from PubChem (CID 170950117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).