2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C26H32F2N4O4S — CID 154957797

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1
InChIInChI=1S/C26H32F2N4O4S/c1-17-12-21(18-15-26(27,28)16-18)29-23(13-17)30-24(34)20-3-2-19(31-37(35,36)11-10-33)14-22(20)32-8-6-25(4-5-25)7-9-32/h2-3,12-14,18,31,33H,4-11,15-16H2,1H3,(H,29,30,34)
InChIKeyZOXZGOXUNFIEET-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.27
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 154957797) has the molecular formula C26H32F2N4O4S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID154957797
Molecular FormulaC26H32F2N4O4S
Molecular Weight534.63 g/mol
Exact Mass534.21
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1
InChIInChI=1S/C26H32F2N4O4S/c1-17-12-21(18-15-26(27,28)16-18)29-23(13-17)30-24(34)20-3-2-19(31-37(35,36)11-10-33)14-22(20)32-8-6-25(4-5-25)7-9-32/h2-3,12-14,18,31,33H,4-11,15-16H2,1H3,(H,29,30,34)
InChIKeyZOXZGOXUNFIEET-UHFFFAOYSA-N
XLogP4.27
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 154957797) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is ZOXZGOXUNFIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O4S/c1-17-12-21(18-15-26(27,28)16-18)29-23(13-17)30-24(34)20-3-2-19(31-37(35,36)11-10-33)14-22(20)32-8-6-25(4-5-25)7-9-32/h2-3,12-14,18,31,33H,4-11,15-16H2,1H3,(H,29,30,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 534.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 154957797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).