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

C27H34N4O4S — CID 155781331

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CC(O)C2)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34N4O4S/c32-20-17-31(18-20)24-9-8-23(25(29-24)30-14-12-27(10-11-27)13-15-30)26(33)28-19-4-3-7-22(16-19)36(34,35)21-5-1-2-6-21/h3-4,7-9,16,20-21,32H,1-2,5-6,10-15,17-18H2,(H,28,33)
InChIKeyIRFNSBRHGGWZEF-UHFFFAOYSA-N
MW510.66 g/mol
LogP3.61
Rot. Bonds6

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

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide (PubChem CID 155781331) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide
PubChem CID155781331
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CC(O)C2)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34N4O4S/c32-20-17-31(18-20)24-9-8-23(25(29-24)30-14-12-27(10-11-27)13-15-30)26(33)28-19-4-3-7-22(16-19)36(34,35)21-5-1-2-6-21/h3-4,7-9,16,20-21,32H,1-2,5-6,10-15,17-18H2,(H,28,33)
InChIKeyIRFNSBRHGGWZEF-UHFFFAOYSA-N
XLogP3.61
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
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-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide (CID 155781331) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CC(O)C2)nc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide?
The InChIKey is IRFNSBRHGGWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c32-20-17-31(18-20)24-9-8-23(25(29-24)30-14-12-27(10-11-27)13-15-30)26(33)28-19-4-3-7-22(16-19)36(34,35)21-5-1-2-6-21/h3-4,7-9,16,20-21,32H,1-2,5-6,10-15,17-18H2,(H,28,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 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-(3-hydroxyazetidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155781331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).