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

C28H38N4O3S — CID 155781206

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide
SMILESCC(C)(C)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C28H38N4O3S/c1-27(2,3)31-24-12-11-23(25(30-24)32-17-15-28(13-14-28)16-18-32)26(33)29-20-7-6-10-22(19-20)36(34,35)21-8-4-5-9-21/h6-7,10-12,19,21H,4-5,8-9,13-18H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyQHBNDEOXENZROX-UHFFFAOYSA-N
MW510.70 g/mol
LogP5.64
Rot. Bonds6

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

2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 155781206) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide
PubChem CID155781206
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide
SMILESCC(C)(C)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C28H38N4O3S/c1-27(2,3)31-24-12-11-23(25(30-24)32-17-15-28(13-14-28)16-18-32)26(33)29-20-7-6-10-22(19-20)36(34,35)21-8-4-5-9-21/h6-7,10-12,19,21H,4-5,8-9,13-18H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyQHBNDEOXENZROX-UHFFFAOYSA-N
XLogP5.64
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
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)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide (CID 155781206) is 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide is CC(C)(C)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)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide?
The InChIKey is QHBNDEOXENZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-27(2,3)31-24-12-11-23(25(30-24)32-17-15-28(13-14-28)16-18-32)26(33)29-20-7-6-10-22(19-20)36(34,35)21-8-4-5-9-21/h6-7,10-12,19,21H,4-5,8-9,13-18H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 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)-6-(tert-butylamino)-N-(3-cyclopentylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155781206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).