[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C78H83F5N20O17S4 — CID 159617876

IUPAC[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F
InChIInChI=1S/C20H21F2N5O5S.C20H23N5O4S.C19H18F3N5O4S.C19H21N5O4S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30;1-13-16(23-30(4,27)28)10-11-17(21-13)20-18(25(3)24-22-20)12-19(26)29-14(2)15-8-6-5-7-9-15;1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30;1-13(14-7-5-4-6-8-14)28-18(25)11-17-19(21-23-24(17)2)16-10-9-15(12-20-16)22-29(3,26)27/h4-10,18-19,25H,11H2,1-3H3;5-11,14,23H,12H2,1-4H3;3-9,17-18,25H,10H2,1-2H3;4-10,12-13,22H,11H2,1-3H3/t18-;14-;17-;13-/m0101/s1
InChIKeyMNMYHFOZUDOVCR-LJNFZXFCSA-N
MW1795.90 g/mol
LogP9.33
Rot. Bonds31

About [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159617876) has the molecular formula C78H83F5N20O17S4 and a molecular weight of 1795.90 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159617876
Molecular FormulaC78H83F5N20O17S4
Molecular Weight1795.90 g/mol
Exact Mass1794.50
IUPAC Name[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F
InChIInChI=1S/C20H21F2N5O5S.C20H23N5O4S.C19H18F3N5O4S.C19H21N5O4S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30;1-13-16(23-30(4,27)28)10-11-17(21-13)20-18(25(3)24-22-20)12-19(26)29-14(2)15-8-6-5-7-9-15;1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30;1-13(14-7-5-4-6-8-14)28-18(25)11-17-19(21-23-24(17)2)16-10-9-15(12-20-16)22-29(3,26)27/h4-10,18-19,25H,11H2,1-3H3;5-11,14,23H,12H2,1-4H3;3-9,17-18,25H,10H2,1-2H3;4-10,12-13,22H,11H2,1-3H3/t18-;14-;17-;13-/m0101/s1
InChIKeyMNMYHFOZUDOVCR-LJNFZXFCSA-N
XLogP9.33
TPSA473.51 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds31
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.90
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159617876) is [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is COc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1CC(=O)O[C@@H](c1ccccc1)C(F)F.
What is the InChIKey of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is MNMYHFOZUDOVCR-LJNFZXFCSA-N. The full InChI is InChI=1S/C20H21F2N5O5S.C20H23N5O4S.C19H18F3N5O4S.C19H21N5O4S/c1-27-15(11-16(28)32-18(19(21)22)12-7-5-4-6-8-12)17(24-26-27)13-9-10-14(20(23-13)31-2)25-33(3,29)30;1-13-16(23-30(4,27)28)10-11-17(21-13)20-18(25(3)24-22-20)12-19(26)29-14(2)15-8-6-5-7-9-15;1-27-14(10-15(28)31-17(18(20)21)11-6-4-3-5-7-11)16(24-26-27)12-8-9-13(19(22)23-12)25-32(2,29)30;1-13(14-7-5-4-6-8-14)28-18(25)11-17-19(21-23-24(17)2)16-10-9-15(12-20-16)22-29(3,26)27/h4-10,18-19,25H,11H2,1-3H3;5-11,14,23H,12H2,1-4H3;3-9,17-18,25H,10H2,1-2H3;4-10,12-13,22H,11H2,1-3H3/t18-;14-;17-;13-/m0101/s1.
What are the key properties of [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 1795.90 g/mol, XLogP of 9.33, 31 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).