N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide

C27H34FN7O2S — CID 169266282

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
SMILESO=S(CCO)Nc1ccc(-n2cc(-c3ccc(F)c(N4CCCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34FN7O2S/c28-21-5-6-22(29-26(21)34-12-2-1-3-13-34)23-19-35(32-30-23)24-7-4-20(31-38(37)17-16-36)18-25(24)33-14-10-27(8-9-27)11-15-33/h4-7,18-19,31,36H,1-3,8-17H2
InChIKeyNAZABUHXWYYRCV-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.91
Rot. Bonds8

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide (PubChem CID 169266282) has the molecular formula C27H34FN7O2S and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
PubChem CID169266282
Molecular FormulaC27H34FN7O2S
Molecular Weight539.68 g/mol
Exact Mass539.25
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
SMILESO=S(CCO)Nc1ccc(-n2cc(-c3ccc(F)c(N4CCCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34FN7O2S/c28-21-5-6-22(29-26(21)34-12-2-1-3-13-34)23-19-35(32-30-23)24-7-4-20(31-38(37)17-16-36)18-25(24)33-14-10-27(8-9-27)11-15-33/h4-7,18-19,31,36H,1-3,8-17H2
InChIKeyNAZABUHXWYYRCV-UHFFFAOYSA-N
XLogP3.91
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide (CID 169266282) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide is O=S(CCO)Nc1ccc(-n2cc(-c3ccc(F)c(N4CCCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The InChIKey is NAZABUHXWYYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2S/c28-21-5-6-22(29-26(21)34-12-2-1-3-13-34)23-19-35(32-30-23)24-7-4-20(31-38(37)17-16-36)18-25(24)33-14-10-27(8-9-27)11-15-33/h4-7,18-19,31,36H,1-3,8-17H2.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide has a molecular weight of 539.68 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(5-fluoro-6-piperidin-1-yl-2-pyridinyl)triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide is sourced from PubChem (CID 169266282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).