[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C58H61F3N22O13S3 — CID 158797204

IUPAC[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=Cc1ncc(F)cc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C#N)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C=O)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22FN7O4S.C19H19FN8O4S.C19H20FN7O5S/c1-6-15-14(9-13(21)10-22-15)12(3)32-20(29)24-19-18(25-27-28(19)4)17-8-7-16(11(2)23-17)26-33(5,30)31;1-10-14(26-33(4,30)31)5-6-15(23-10)17-18(28(3)27-25-17)24-19(29)32-11(2)13-7-12(20)9-22-16(13)8-21;1-10-14(25-33(4,30)31)5-6-15(22-10)17-18(27(3)26-24-17)23-19(29)32-11(2)13-7-12(20)8-21-16(13)9-28/h6-10,12,26H,1H2,2-5H3,(H,24,29);5-7,9,11,26H,1-4H3,(H,24,29);5-9,11,25H,1-4H3,(H,23,29)/t12-;2*11-/m111/s1
InChIKeyISZXFQIDKWNBHV-WJKSSJDXSA-N
MW1427.46 g/mol
LogP7.53
Rot. Bonds20

About [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158797204) has the molecular formula C58H61F3N22O13S3 and a molecular weight of 1427.46 g/mol. Its IUPAC name is [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158797204
Molecular FormulaC58H61F3N22O13S3
Molecular Weight1427.46 g/mol
Exact Mass1426.39
IUPAC Name[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=Cc1ncc(F)cc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C#N)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C=O)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22FN7O4S.C19H19FN8O4S.C19H20FN7O5S/c1-6-15-14(9-13(21)10-22-15)12(3)32-20(29)24-19-18(25-27-28(19)4)17-8-7-16(11(2)23-17)26-33(5,30)31;1-10-14(26-33(4,30)31)5-6-15(23-10)17-18(28(3)27-25-17)24-19(29)32-11(2)13-7-12(20)9-22-16(13)8-21;1-10-14(25-33(4,30)31)5-6-15(22-10)17-18(27(3)26-24-17)23-19(29)32-11(2)13-7-12(20)8-21-16(13)9-28/h6-10,12,26H,1H2,2-5H3,(H,24,29);5-7,9,11,26H,1-4H3,(H,24,29);5-9,11,25H,1-4H3,(H,23,29)/t12-;2*11-/m111/s1
InChIKeyISZXFQIDKWNBHV-WJKSSJDXSA-N
XLogP7.53
TPSA463.83 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.46
LogP ≤ 57.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156385245
[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 157459876
1-(2-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(6-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 157799581
5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 158028238
bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)
CID 159706252
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 160185905
[(1R)-1-(2-ethenyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 161382506
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-cyano-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 161533884

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158797204) is [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C=Cc1ncc(F)cc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C#N)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2C=O)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ISZXFQIDKWNBHV-WJKSSJDXSA-N. The full InChI is InChI=1S/C20H22FN7O4S.C19H19FN8O4S.C19H20FN7O5S/c1-6-15-14(9-13(21)10-22-15)12(3)32-20(29)24-19-18(25-27-28(19)4)17-8-7-16(11(2)23-17)26-33(5,30)31;1-10-14(26-33(4,30)31)5-6-15(23-10)17-18(28(3)27-25-17)24-19(29)32-11(2)13-7-12(20)9-22-16(13)8-21;1-10-14(25-33(4,30)31)5-6-15(22-10)17-18(27(3)26-24-17)23-19(29)32-11(2)13-7-12(20)8-21-16(13)9-28/h6-10,12,26H,1H2,2-5H3,(H,24,29);5-7,9,11,26H,1-4H3,(H,24,29);5-9,11,25H,1-4H3,(H,23,29)/t12-;2*11-/m111/s1.
What are the key properties of [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1427.46 g/mol, XLogP of 7.53, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-cyano-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-ethenyl-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(5-fluoro-2-formyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158797204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).