[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone

C23H28FN5O4S — CID 170565591

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C23H28FN5O4S/c1-34(31,32)19-5-4-16(20(24)6-19)11-33-18-9-27(10-18)22(30)28-12-23(13-28)7-17(8-23)29-14-25-21(26-29)15-2-3-15/h4-6,14-15,17-18H,2-3,7-13H2,1H3
InChIKeyRPTUCKOTLZVICZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.36
Rot. Bonds6

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone (PubChem CID 170565591) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
PubChem CID170565591
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C23H28FN5O4S/c1-34(31,32)19-5-4-16(20(24)6-19)11-33-18-9-27(10-18)22(30)28-12-23(13-28)7-17(8-23)29-14-25-21(26-29)15-2-3-15/h4-6,14-15,17-18H,2-3,7-13H2,1H3
InChIKeyRPTUCKOTLZVICZ-UHFFFAOYSA-N
XLogP2.36
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone (CID 170565591) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone is CS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is RPTUCKOTLZVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-34(31,32)19-5-4-16(20(24)6-19)11-33-18-9-27(10-18)22(30)28-12-23(13-28)7-17(8-23)29-14-25-21(26-29)15-2-3-15/h4-6,14-15,17-18H,2-3,7-13H2,1H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 489.57 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170565591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).