N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C32H38F2N10O3S — CID 177282968

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESO=S(=O)(CCO)Nc1ccc(-n2cc(-c3cc(NCc4ccncc4)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H38F2N10O3S/c33-32(34)9-15-43(16-10-32)30-37-25(20-29(38-30)36-21-23-3-11-35-12-4-23)26-22-44(41-39-26)27-2-1-24(40-48(46,47)18-17-45)19-28(27)42-13-7-31(5-6-31)8-14-42/h1-4,11-12,19-20,22,40,45H,5-10,13-18,21H2,(H,36,37,38)
InChIKeyZMYJDKCFPRBYPY-UHFFFAOYSA-N
MW680.79 g/mol
LogP4.08
Rot. Bonds11

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 177282968) has the molecular formula C32H38F2N10O3S and a molecular weight of 680.79 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID177282968
Molecular FormulaC32H38F2N10O3S
Molecular Weight680.79 g/mol
Exact Mass680.28
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESO=S(=O)(CCO)Nc1ccc(-n2cc(-c3cc(NCc4ccncc4)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H38F2N10O3S/c33-32(34)9-15-43(16-10-32)30-37-25(20-29(38-30)36-21-23-3-11-35-12-4-23)26-22-44(41-39-26)27-2-1-24(40-48(46,47)18-17-45)19-28(27)42-13-7-31(5-6-31)8-14-42/h1-4,11-12,19-20,22,40,45H,5-10,13-18,21H2,(H,36,37,38)
InChIKeyZMYJDKCFPRBYPY-UHFFFAOYSA-N
XLogP4.08
TPSA154.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 177282968) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is O=S(=O)(CCO)Nc1ccc(-n2cc(-c3cc(NCc4ccncc4)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is ZMYJDKCFPRBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N10O3S/c33-32(34)9-15-43(16-10-32)30-37-25(20-29(38-30)36-21-23-3-11-35-12-4-23)26-22-44(41-39-26)27-2-1-24(40-48(46,47)18-17-45)19-28(27)42-13-7-31(5-6-31)8-14-42/h1-4,11-12,19-20,22,40,45H,5-10,13-18,21H2,(H,36,37,38).
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 680.79 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 177282968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).