2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

C28H38N4O4S — CID 155781220

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C28H38N4O4S/c1-27(2,19-33)31-24-11-10-23(25(30-24)32-16-14-28(12-13-28)15-17-32)26(34)29-20-6-5-9-22(18-20)37(35,36)21-7-3-4-8-21/h5-6,9-11,18,21,33H,3-4,7-8,12-17,19H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyYFKFUIQVIOXADJ-UHFFFAOYSA-N
MW526.70 g/mol
LogP4.61
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155781220) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
PubChem CID155781220
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C28H38N4O4S/c1-27(2,19-33)31-24-11-10-23(25(30-24)32-16-14-28(12-13-28)15-17-32)26(34)29-20-6-5-9-22(18-20)37(35,36)21-7-3-4-8-21/h5-6,9-11,18,21,33H,3-4,7-8,12-17,19H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyYFKFUIQVIOXADJ-UHFFFAOYSA-N
XLogP4.61
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 155781220) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is YFKFUIQVIOXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-27(2,19-33)31-24-11-10-23(25(30-24)32-16-14-28(12-13-28)15-17-32)26(34)29-20-6-5-9-22(18-20)37(35,36)21-7-3-4-8-21/h5-6,9-11,18,21,33H,3-4,7-8,12-17,19H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).