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

C28H35F2N7O3S — CID 169266653

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H35F2N7O3S/c1-20-16-22(31-26(17-20)36-12-8-28(29,30)9-13-36)23-19-37(34-32-23)24-3-2-21(33-41(39,40)15-14-38)18-25(24)35-10-6-27(4-5-27)7-11-35/h2-3,16-19,33,38H,4-15H2,1H3
InChIKeyYYVLELNHGBPTEE-UHFFFAOYSA-N
MW587.70 g/mol
LogP3.99
Rot. Bonds8

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169266653) has the molecular formula C28H35F2N7O3S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID169266653
Molecular FormulaC28H35F2N7O3S
Molecular Weight587.70 g/mol
Exact Mass587.25
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H35F2N7O3S/c1-20-16-22(31-26(17-20)36-12-8-28(29,30)9-13-36)23-19-37(34-32-23)24-3-2-21(33-41(39,40)15-14-38)18-25(24)35-10-6-27(4-5-27)7-11-35/h2-3,16-19,33,38H,4-15H2,1H3
InChIKeyYYVLELNHGBPTEE-UHFFFAOYSA-N
XLogP3.99
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]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-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169266653) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-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)-4-methyl-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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is YYVLELNHGBPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3S/c1-20-16-22(31-26(17-20)36-12-8-28(29,30)9-13-36)23-19-37(34-32-23)24-3-2-21(33-41(39,40)15-14-38)18-25(24)35-10-6-27(4-5-27)7-11-35/h2-3,16-19,33,38H,4-15H2,1H3.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 587.70 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169266653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).