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

C23H29FN4OS — CID 155781222

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide
SMILESCC(C)(C)NSc1cccc(NC(=O)c2ccc(F)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C23H29FN4OS/c1-22(2,3)27-30-17-6-4-5-16(15-17)25-21(29)18-7-8-19(24)26-20(18)28-13-11-23(9-10-23)12-14-28/h4-8,15,27H,9-14H2,1-3H3,(H,25,29)
InChIKeyHPBBSSRVFJGRLE-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.25
Rot. Bonds5

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide (PubChem CID 155781222) has the molecular formula C23H29FN4OS and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide
PubChem CID155781222
Molecular FormulaC23H29FN4OS
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide
SMILESCC(C)(C)NSc1cccc(NC(=O)c2ccc(F)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C23H29FN4OS/c1-22(2,3)27-30-17-6-4-5-16(15-17)25-21(29)18-7-8-19(24)26-20(18)28-13-11-23(9-10-23)12-14-28/h4-8,15,27H,9-14H2,1-3H3,(H,25,29)
InChIKeyHPBBSSRVFJGRLE-UHFFFAOYSA-N
XLogP5.25
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide
CID 155781304
3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide
CID 155781040
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
CID 155780844
2-(6-azaspiro[2.5]octan-6-yl)-5,6-dimethyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide;ethane
CID 176693975
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide
CID 155781382
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176693926
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclobutyl(methyl)amino]sulfanylphenyl]pyridine-3-carboxamide
CID 155781177
2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-(2-methylmorpholin-4-yl)-2-pyridinyl]pyridine-3-carboxamide
CID 154942397
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide
CID 155781286
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide
CID 167557546
N-[3-(tert-butylsulfamoyl)phenyl]-6-fluoro-2-spiro[2.5]octan-6-ylpyridine-3-carboxamide
CID 155781265

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide (CID 155781222) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide is CC(C)(C)NSc1cccc(NC(=O)c2ccc(F)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide?
The InChIKey is HPBBSSRVFJGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4OS/c1-22(2,3)27-30-17-6-4-5-16(15-17)25-21(29)18-7-8-19(24)26-20(18)28-13-11-23(9-10-23)12-14-28/h4-8,15,27H,9-14H2,1-3H3,(H,25,29).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 155781222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).