N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide

C25H30F2N2O2S — CID 66744973

IUPACN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1
InChIInChI=1S/C25H30F2N2O2S/c26-22-4-1-3-18(9-22)10-23-21(15-29-7-2-8-29)11-19-13-25(27)20(12-24(19)23)14-28-32(30,31)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,28H,2,5-8,10-11,14-16H2
InChIKeyYUYMLKIKUDVHOJ-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.00
Rot. Bonds9

About N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide

N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66744973) has the molecular formula C25H30F2N2O2S and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
PubChem CID66744973
Molecular FormulaC25H30F2N2O2S
Molecular Weight460.59 g/mol
Exact Mass460.20
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1
InChIInChI=1S/C25H30F2N2O2S/c26-22-4-1-3-18(9-22)10-23-21(15-29-7-2-8-29)11-19-13-25(27)20(12-24(19)23)14-28-32(30,31)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,28H,2,5-8,10-11,14-16H2
InChIKeyYUYMLKIKUDVHOJ-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (CID 66744973) is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is YUYMLKIKUDVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2S/c26-22-4-1-3-18(9-22)10-23-21(15-29-7-2-8-29)11-19-13-25(27)20(12-24(19)23)14-28-32(30,31)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,28H,2,5-8,10-11,14-16H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 460.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66744973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).