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

C19H20ClFN6O4S — CID 158182774

IUPAC1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccnc(F)c2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H20ClFN6O4S/c1-10-13(25-32(4,29)30)5-6-14(23-10)18-15(27(3)26-24-18)9-16(28)31-11(2)12-7-8-22-19(21)17(12)20/h5-8,11,25H,9H2,1-4H3
InChIKeyFYUJAYYUUFAVJJ-UHFFFAOYSA-N
MW482.93 g/mol
LogP2.59
Rot. Bonds7

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

1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 158182774) has the molecular formula C19H20ClFN6O4S and a molecular weight of 482.93 g/mol. Its IUPAC name is 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID158182774
Molecular FormulaC19H20ClFN6O4S
Molecular Weight482.93 g/mol
Exact Mass482.09
IUPAC Name1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccnc(F)c2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H20ClFN6O4S/c1-10-13(25-32(4,29)30)5-6-14(23-10)18-15(27(3)26-24-18)9-16(28)31-11(2)12-7-8-22-19(21)17(12)20/h5-8,11,25H,9H2,1-4H3
InChIKeyFYUJAYYUUFAVJJ-UHFFFAOYSA-N
XLogP2.59
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
[(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
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 159372845
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 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 158182774) is 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccnc(F)c2Cl)ccc1NS(C)(=O)=O.
What is the InChIKey of 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is FYUJAYYUUFAVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O4S/c1-10-13(25-32(4,29)30)5-6-14(23-10)18-15(27(3)26-24-18)9-16(28)31-11(2)12-7-8-22-19(21)17(12)20/h5-8,11,25H,9H2,1-4H3.
What are the key properties of 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 482.93 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 158182774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).