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

C27H38N4O4S — CID 155781380

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide
SMILESCC(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H38N4O4S/c1-19(2)17-36(34,35)21-7-5-6-20(16-21)28-25(33)22-8-9-23(30-26(3,4)18-32)29-24(22)31-14-12-27(10-11-27)13-15-31/h5-9,16,19,32H,10-15,17-18H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyUYKLCEUVWIAMTI-UHFFFAOYSA-N
MW514.69 g/mol
LogP4.33
Rot. Bonds9

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

2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide (PubChem CID 155781380) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide
PubChem CID155781380
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide
SMILESCC(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H38N4O4S/c1-19(2)17-36(34,35)21-7-5-6-20(16-21)28-25(33)22-8-9-23(30-26(3,4)18-32)29-24(22)31-14-12-27(10-11-27)13-15-31/h5-9,16,19,32H,10-15,17-18H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyUYKLCEUVWIAMTI-UHFFFAOYSA-N
XLogP4.33
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.33
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)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide (CID 155781380) is 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide is CC(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is UYKLCEUVWIAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-19(2)17-36(34,35)21-7-5-6-20(16-21)28-25(33)22-8-9-23(30-26(3,4)18-32)29-24(22)31-14-12-27(10-11-27)13-15-31/h5-9,16,19,32H,10-15,17-18H2,1-4H3,(H,28,33)(H,29,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.33, 9 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)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(2-methylpropylsulfonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155781380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).