N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C30H39F2N7O4S — CID 170328472

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCC(C)(O)c1ccc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C30H39F2N7O4S/c1-28(2,41)22-4-5-23(33-27(22)38-15-11-30(31,32)12-16-38)24-20-39(36-34-24)25-6-3-21(35-44(42,43)18-17-40)19-26(25)37-13-9-29(7-8-29)10-14-37/h3-6,19-20,35,40-41H,7-18H2,1-2H3
InChIKeyGDJJUAIFYIHVMF-UHFFFAOYSA-N
MW631.75 g/mol
LogP3.91
Rot. Bonds9

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 170328472) has the molecular formula C30H39F2N7O4S and a molecular weight of 631.75 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID170328472
Molecular FormulaC30H39F2N7O4S
Molecular Weight631.75 g/mol
Exact Mass631.28
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCC(C)(O)c1ccc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C30H39F2N7O4S/c1-28(2,41)22-4-5-23(33-27(22)38-15-11-30(31,32)12-16-38)24-20-39(36-34-24)25-6-3-21(35-44(42,43)18-17-40)19-26(25)37-13-9-29(7-8-29)10-14-37/h3-6,19-20,35,40-41H,7-18H2,1-2H3
InChIKeyGDJJUAIFYIHVMF-UHFFFAOYSA-N
XLogP3.91
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 170328472) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is CC(C)(O)c1ccc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc1N1CCC(F)(F)CC1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is GDJJUAIFYIHVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O4S/c1-28(2,41)22-4-5-23(33-27(22)38-15-11-30(31,32)12-16-38)24-20-39(36-34-24)25-6-3-21(35-44(42,43)18-17-40)19-26(25)37-13-9-29(7-8-29)10-14-37/h3-6,19-20,35,40-41H,7-18H2,1-2H3.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 631.75 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 170328472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).