[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C18H22FN5O4S — CID 175975100

IUPAC[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)c(F)c1
InChIInChI=1S/C18H22FN5O4S/c1-29(26,27)15-3-2-13(16(19)6-15)10-28-14-8-24(9-14)18(25)23-5-4-12(7-23)17-20-11-21-22-17/h2-3,6,11-12,14H,4-5,7-10H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyOXCUQTATJAEWIH-LBPRGKRZSA-N
MW423.47 g/mol
LogP1.16
Rot. Bonds5

About [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975100) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975100
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)c(F)c1
InChIInChI=1S/C18H22FN5O4S/c1-29(26,27)15-3-2-13(16(19)6-15)10-28-14-8-24(9-14)18(25)23-5-4-12(7-23)17-20-11-21-22-17/h2-3,6,11-12,14H,4-5,7-10H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyOXCUQTATJAEWIH-LBPRGKRZSA-N
XLogP1.16
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975100) is [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)c(F)c1.
What is the InChIKey of [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OXCUQTATJAEWIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-29(26,27)15-3-2-13(16(19)6-15)10-28-14-8-24(9-14)18(25)23-5-4-12(7-23)17-20-11-21-22-17/h2-3,6,11-12,14H,4-5,7-10H2,1H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 423.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).