N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline

C23H21F4N3O2S — CID 158531053

IUPACN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
SMILESO=S(=O)(Cc1cccc(F)n1)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C23H21F4N3O2S/c24-19-6-1-4-15(13-30-8-3-9-30)18(19)12-28-17-10-20(25)23(21(26)11-17)33(31,32)14-16-5-2-7-22(27)29-16/h1-2,4-7,10-11,28H,3,8-9,12-14H2
InChIKeySEFLVBHHQXYOFI-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.43
Rot. Bonds8

About N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline

N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline (PubChem CID 158531053) has the molecular formula C23H21F4N3O2S and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
PubChem CID158531053
Molecular FormulaC23H21F4N3O2S
Molecular Weight479.50 g/mol
Exact Mass479.13
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
SMILESO=S(=O)(Cc1cccc(F)n1)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C23H21F4N3O2S/c24-19-6-1-4-15(13-30-8-3-9-30)18(19)12-28-17-10-20(25)23(21(26)11-17)33(31,32)14-16-5-2-7-22(27)29-16/h1-2,4-7,10-11,28H,3,8-9,12-14H2
InChIKeySEFLVBHHQXYOFI-UHFFFAOYSA-N
XLogP4.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
CID 134598808
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
CID 134601919
N-(6-fluoro-2-pyridinyl)-5-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-4-methylthiophene-2-sulfonamide
CID 146430509
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 161269495
[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134586095
5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 146565778
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline (CID 158531053) is N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline is O=S(=O)(Cc1cccc(F)n1)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline?
The InChIKey is SEFLVBHHQXYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2S/c24-19-6-1-4-15(13-30-8-3-9-30)18(19)12-28-17-10-20(25)23(21(26)11-17)33(31,32)14-16-5-2-7-22(27)29-16/h1-2,4-7,10-11,28H,3,8-9,12-14H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline?
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline has a molecular weight of 479.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline is sourced from PubChem (CID 158531053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).