3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine

C26H31FN2O2S — CID 66741423

IUPAC3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
SMILESO=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)C3)C1
InChIInChI=1S/C26H31FN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2
InChIKeyDYMWWSDVHRDKDE-UHFFFAOYSA-N
MW454.61 g/mol
LogP3.92
Rot. Bonds7

About 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine

3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine (PubChem CID 66741423) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
PubChem CID66741423
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
SMILESO=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)C3)C1
InChIInChI=1S/C26H31FN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2
InChIKeyDYMWWSDVHRDKDE-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The IUPAC name of 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine (CID 66741423) is 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine.
What is the SMILES notation for 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The canonical SMILES for 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine is O=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)C3)C1.
What is the InChIKey of 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The InChIKey is DYMWWSDVHRDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2.
What are the key properties of 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine has a molecular weight of 454.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine is sourced from PubChem (CID 66741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).