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

C74H81Cl2FN24O18S4 — CID 162068640

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCOc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2NC(=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
InChIInChI=1S/C19H21ClN6O5S.C19H22N6O5S.C18H19ClN6O4S.C18H19FN6O4S/c1-11(12-7-5-6-8-13(12)20)31-19(27)22-17-16(23-25-26(17)2)14-9-10-15(18(21-14)30-3)24-32(4,28)29;1-12(13-8-6-5-7-9-13)30-19(26)21-17-16(22-24-25(17)2)14-10-11-15(18(20-14)29-3)23-31(4,27)28;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/h5-11,24H,1-4H3,(H,22,27);5-12,23H,1-4H3,(H,21,26);2*4-11,23H,1-3H3,(H,21,26)/t11-;12-;2*11-/m1111/s1
InChIKeyZATYKMTYMNILCB-MWMDVMFESA-N
MW1812.78 g/mol
LogP11.70
Rot. Bonds26

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

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162068640) has the molecular formula C74H81Cl2FN24O18S4 and a molecular weight of 1812.78 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162068640
Molecular FormulaC74H81Cl2FN24O18S4
Molecular Weight1812.78 g/mol
Exact Mass1810.44
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCOc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2NC(=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
InChIInChI=1S/C19H21ClN6O5S.C19H22N6O5S.C18H19ClN6O4S.C18H19FN6O4S/c1-11(12-7-5-6-8-13(12)20)31-19(27)22-17-16(23-25-26(17)2)14-9-10-15(18(21-14)30-3)24-32(4,28)29;1-12(13-8-6-5-7-9-13)30-19(26)21-17-16(22-24-25(17)2)14-10-11-15(18(20-14)29-3)23-31(4,27)28;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/h5-11,24H,1-4H3,(H,22,27);5-12,23H,1-4H3,(H,21,26);2*4-11,23H,1-3H3,(H,21,26)/t11-;12-;2*11-/m1111/s1
InChIKeyZATYKMTYMNILCB-MWMDVMFESA-N
XLogP11.70
TPSA530.86 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.78
LogP ≤ 511.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

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-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162068640) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is COc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2NC(=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.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZATYKMTYMNILCB-MWMDVMFESA-N. The full InChI is InChI=1S/C19H21ClN6O5S.C19H22N6O5S.C18H19ClN6O4S.C18H19FN6O4S/c1-11(12-7-5-6-8-13(12)20)31-19(27)22-17-16(23-25-26(17)2)14-9-10-15(18(21-14)30-3)24-32(4,28)29;1-12(13-8-6-5-7-9-13)30-19(26)21-17-16(22-24-25(17)2)14-10-11-15(18(20-14)29-3)23-31(4,27)28;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/h5-11,24H,1-4H3,(H,22,27);5-12,23H,1-4H3,(H,21,26);2*4-11,23H,1-3H3,(H,21,26)/t11-;12-;2*11-/m1111/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1812.78 g/mol, XLogP of 11.70, 26 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(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] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162068640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).