2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol

C25H32ClF2N5O2S — CID 166915025

About 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol

2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol (PubChem CID 166915025) has the molecular formula C25H32ClF2N5O2S and a molecular weight of 540.08 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol
• PubChem CID: 166915025
• Molecular Formula: C25H32ClF2N5O2S
• Molecular Weight: 540.08 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol
• SMILES: CC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)CCC(F)(F)C5)c(CO)n3)c2Cl)C1
• InChI: InChI=1S/C25H32ClF2N5O2S/c1-23(2,35)16-12-33(13-16)22-20(26)18(3-8-29-22)36-19-11-30-21(17(14-34)31-19)32-9-6-24(7-10-32)4-5-25(27,28)15-24/h3,8,11,16,34-35H,4-7,9-10,12-15H2,1-2H3
• InChIKey: FYMWKKZSEUQAMF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol (CID 166915025) is 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol is CC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)CCC(F)(F)C5)c(CO)n3)c2Cl)C1.

What is the InChIKey of 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The InChIKey is FYMWKKZSEUQAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF2N5O2S/c1-23(2,35)16-12-33(13-16)22-20(26)18(3-8-29-22)36-19-11-30-21(17(14-34)31-19)32-9-6-24(7-10-32)4-5-25(27,28)15-24/h3,8,11,16,34-35H,4-7,9-10,12-15H2,1-2H3.

What are the key properties of 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol?

2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol has a molecular weight of 540.08 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 166915025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).