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

C26H31F2N7OS — CID 169266373

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-c2cn(-c3cccc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31F2N7OS/c1-37(36)31-19-5-6-20(22(17-19)33-13-9-25(7-8-25)10-14-33)21-18-35(32-30-21)24-4-2-3-23(29-24)34-15-11-26(27,28)12-16-34/h2-6,17-18,31H,7-16H2,1H3
InChIKeyDCKVORVHCRIKIW-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.65
Rot. Bonds6

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide (PubChem CID 169266373) has the molecular formula C26H31F2N7OS and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide
PubChem CID169266373
Molecular FormulaC26H31F2N7OS
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-c2cn(-c3cccc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31F2N7OS/c1-37(36)31-19-5-6-20(22(17-19)33-13-9-25(7-8-25)10-14-33)21-18-35(32-30-21)24-4-2-3-23(29-24)34-15-11-26(27,28)12-16-34/h2-6,17-18,31H,7-16H2,1H3
InChIKeyDCKVORVHCRIKIW-UHFFFAOYSA-N
XLogP4.65
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide 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-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide (CID 169266373) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(-c2cn(-c3cccc(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-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide?
The InChIKey is DCKVORVHCRIKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7OS/c1-37(36)31-19-5-6-20(22(17-19)33-13-9-25(7-8-25)10-14-33)21-18-35(32-30-21)24-4-2-3-23(29-24)34-15-11-26(27,28)12-16-34/h2-6,17-18,31H,7-16H2,1H3.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide has a molecular weight of 527.65 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]triazol-4-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 169266373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).