4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide

C27H38FN5O5S — CID 170178648

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide
SMILESCC(C)(CO)Nc1cc(NC(=O)c2cnc(NCS(=O)CCO)cc2N2CCC3(CC2)CC3)ccc1OCF
InChIInChI=1S/C27H38FN5O5S/c1-26(2,16-35)32-21-13-19(3-4-23(21)38-17-28)31-25(36)20-15-29-24(30-18-39(37)12-11-34)14-22(20)33-9-7-27(5-6-27)8-10-33/h3-4,13-15,32,34-35H,5-12,16-18H2,1-2H3,(H,29,30)(H,31,36)
InChIKeyVAHSAXNPLABYNM-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.31
Rot. Bonds13

About 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide

4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide (PubChem CID 170178648) has the molecular formula C27H38FN5O5S and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide
PubChem CID170178648
Molecular FormulaC27H38FN5O5S
Molecular Weight563.70 g/mol
Exact Mass563.26
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide
SMILESCC(C)(CO)Nc1cc(NC(=O)c2cnc(NCS(=O)CCO)cc2N2CCC3(CC2)CC3)ccc1OCF
InChIInChI=1S/C27H38FN5O5S/c1-26(2,16-35)32-21-13-19(3-4-23(21)38-17-28)31-25(36)20-15-29-24(30-18-39(37)12-11-34)14-22(20)33-9-7-27(5-6-27)8-10-33/h3-4,13-15,32,34-35H,5-12,16-18H2,1-2H3,(H,29,30)(H,31,36)
InChIKeyVAHSAXNPLABYNM-UHFFFAOYSA-N
XLogP3.31
TPSA136.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide with MolForge

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Related Compounds

4-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-pyridinyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide
CID 170178669
4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide
CID 170178651
4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-morpholin-4-ylphenyl]-6-(2-hydroxyethylsulfanylamino)pyridine-3-carboxamide
CID 170179340
N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178588
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170178572
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178590
3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]pyrazine-2-carboxamide
CID 155781018
4-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
CID 170179347
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-[cyclopentyl(methyl)phosphoryl]phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
CID 167273756
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
CID 167567913
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
CID 167608372
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide
CID 170178623

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide (CID 170178648) is 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide is CC(C)(CO)Nc1cc(NC(=O)c2cnc(NCS(=O)CCO)cc2N2CCC3(CC2)CC3)ccc1OCF.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide?
The InChIKey is VAHSAXNPLABYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O5S/c1-26(2,16-35)32-21-13-19(3-4-23(21)38-17-28)31-25(36)20-15-29-24(30-18-39(37)12-11-34)14-22(20)33-9-7-27(5-6-27)8-10-33/h3-4,13-15,32,34-35H,5-12,16-18H2,1-2H3,(H,29,30)(H,31,36).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide?
4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 3.31, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-6-(2-hydroxyethylsulfinylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 170178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).