[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C76H83F5N24O16S4 — CID 162216616

IUPAC[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H24N6O4S.C19H19F3N6O4S.C19H21FN6O4S.C18H19FN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-11(12-5-4-6-13(19)9-12)29-18(26)21-17-16(22-24-25(17)2)15-8-7-14(10-20-15)23-30(3,27)28/h6-11,14,24H,1-5H3,(H,22,27);4-10,16,26H,1-3H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26)/t14-;16-;12-;11-/m1011/s1
InChIKeyZTNYXINAZSNVCC-QAKOVFBWSA-N
MW1811.91 g/mol
LogP12.29
Rot. Bonds24

About [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162216616) has the molecular formula C76H83F5N24O16S4 and a molecular weight of 1811.91 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162216616
Molecular FormulaC76H83F5N24O16S4
Molecular Weight1811.91 g/mol
Exact Mass1810.52
IUPAC Name[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H24N6O4S.C19H19F3N6O4S.C19H21FN6O4S.C18H19FN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-11(12-5-4-6-13(19)9-12)29-18(26)21-17-16(22-24-25(17)2)15-8-7-14(10-20-15)23-30(3,27)28/h6-11,14,24H,1-5H3,(H,22,27);4-10,16,26H,1-3H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26)/t14-;16-;12-;11-/m1011/s1
InChIKeyZTNYXINAZSNVCC-QAKOVFBWSA-N
XLogP12.29
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.91
LogP ≤ 512.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-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-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162216616) is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1.Cc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZTNYXINAZSNVCC-QAKOVFBWSA-N. The full InChI is InChI=1S/C20H24N6O4S.C19H19F3N6O4S.C19H21FN6O4S.C18H19FN6O4S/c1-12-7-6-8-15(11-12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-10-9-16(13(2)21-17)24-31(5,28)29;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-11-15(24-31(4,28)29)9-10-16(21-11)17-18(26(3)25-23-17)22-19(27)30-12(2)13-7-5-6-8-14(13)20;1-11(12-5-4-6-13(19)9-12)29-18(26)21-17-16(22-24-25(17)2)15-8-7-14(10-20-15)23-30(3,27)28/h6-11,14,24H,1-5H3,(H,22,27);4-10,16,26H,1-3H3,(H,24,29);5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26)/t14-;16-;12-;11-/m1011/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1811.91 g/mol, XLogP of 12.29, 24 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2,2,2-trifluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162216616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).