[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C94H101Cl3F2N28O22S5 — CID 159435696

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(Cl)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C20H22ClN5O5S.C20H23N5O5S.C18H18ClFN6O4S.C18H19ClN6O4S.C18H19FN6O4S/c1-12(13-7-5-6-8-14(13)21)31-18(27)11-17-19(23-25-26(17)2)15-9-10-16(20(22-15)30-3)24-32(4,28)29;1-13(14-8-6-5-7-9-14)30-18(26)12-17-19(22-24-25(17)2)15-10-11-16(20(21-15)29-3)23-31(4,27)28;1-10(11-6-4-5-7-12(11)19)30-18(27)22-17-15(23-25-26(17)2)13-8-9-14(16(20)21-13)24-31(3,28)29;2*1-11(12-7-5-4-6-8-12)29-18(26)21-17-15(22-24-25(17)2)13-9-10-14(16(19)20-13)23-30(3,27)28/h5-10,12,24H,11H2,1-4H3;5-11,13,23H,12H2,1-4H3;4-10,24H,1-3H3,(H,22,27);2*4-11,23H,1-3H3,(H,21,26)/t12-;13-;10-;2*11-/m11111/s1
InChIKeyLRNYZGXZMCEPIL-BYHDSBAISA-N
MW2279.71 g/mol
LogP14.12
Rot. Bonds34

About [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159435696) has the molecular formula C94H101Cl3F2N28O22S5 and a molecular weight of 2279.71 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159435696
Molecular FormulaC94H101Cl3F2N28O22S5
Molecular Weight2279.71 g/mol
Exact Mass2276.53
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(Cl)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C20H22ClN5O5S.C20H23N5O5S.C18H18ClFN6O4S.C18H19ClN6O4S.C18H19FN6O4S/c1-12(13-7-5-6-8-14(13)21)31-18(27)11-17-19(23-25-26(17)2)15-9-10-16(20(22-15)30-3)24-32(4,28)29;1-13(14-8-6-5-7-9-14)30-18(26)12-17-19(22-24-25(17)2)15-10-11-16(20(21-15)29-3)23-31(4,27)28;1-10(11-6-4-5-7-12(11)19)30-18(27)22-17-15(23-25-26(17)2)13-8-9-14(16(20)21-13)24-31(3,28)29;2*1-11(12-7-5-4-6-8-12)29-18(26)21-17-15(22-24-25(17)2)13-9-10-14(16(19)20-13)23-30(3,27)28/h5-10,12,24H,11H2,1-4H3;5-11,13,23H,12H2,1-4H3;4-10,24H,1-3H3,(H,22,27);2*4-11,23H,1-3H3,(H,21,26)/t12-;13-;10-;2*11-/m11111/s1
InChIKeyLRNYZGXZMCEPIL-BYHDSBAISA-N
XLogP14.12
TPSA634.90 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002279.71
LogP ≤ 514.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159435696) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate is COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(Cl)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is LRNYZGXZMCEPIL-BYHDSBAISA-N. The full InChI is InChI=1S/C20H22ClN5O5S.C20H23N5O5S.C18H18ClFN6O4S.C18H19ClN6O4S.C18H19FN6O4S/c1-12(13-7-5-6-8-14(13)21)31-18(27)11-17-19(23-25-26(17)2)15-9-10-16(20(22-15)30-3)24-32(4,28)29;1-13(14-8-6-5-7-9-14)30-18(26)12-17-19(22-24-25(17)2)15-10-11-16(20(21-15)29-3)23-31(4,27)28;1-10(11-6-4-5-7-12(11)19)30-18(27)22-17-15(23-25-26(17)2)13-8-9-14(16(20)21-13)24-31(3,28)29;2*1-11(12-7-5-4-6-8-12)29-18(26)21-17-15(22-24-25(17)2)13-9-10-14(16(19)20-13)23-30(3,27)28/h5-10,12,24H,11H2,1-4H3;5-11,13,23H,12H2,1-4H3;4-10,24H,1-3H3,(H,22,27);2*4-11,23H,1-3H3,(H,21,26)/t12-;13-;10-;2*11-/m11111/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 2279.71 g/mol, XLogP of 14.12, 34 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] N-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159435696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).