[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C20H22FN5O4S — CID 159372845

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22FN5O4S/c1-12-16(24-31(4,28)29)8-9-17(22-12)20-18(26(3)25-23-20)11-19(27)30-13(2)14-6-5-7-15(21)10-14/h5-10,13,24H,11H2,1-4H3/t13-/m1/s1
InChIKeyLJYKTCXPUDDYHF-CYBMUJFWSA-N
MW447.49 g/mol
LogP2.54
Rot. Bonds7

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159372845) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159372845
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22FN5O4S/c1-12-16(24-31(4,28)29)8-9-17(22-12)20-18(26(3)25-23-20)11-19(27)30-13(2)14-6-5-7-15(21)10-14/h5-10,13,24H,11H2,1-4H3/t13-/m1/s1
InChIKeyLJYKTCXPUDDYHF-CYBMUJFWSA-N
XLogP2.54
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157296856
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157386020
[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
CID 157386021
[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
CID 157386022
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157386024
[(1S)-2,2-difluoro-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate
CID 157791728
[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157962334
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157975068
1-(3-Chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 158182774
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 158936300
[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 159234050
1-(4-Chloro-5-fluoro-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 159415933

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159372845) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is LJYKTCXPUDDYHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-12-16(24-31(4,28)29)8-9-17(22-12)20-18(26(3)25-23-20)11-19(27)30-13(2)14-6-5-7-15(21)10-14/h5-10,13,24H,11H2,1-4H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 447.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159372845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).