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

C79H89F5N24O16S4 — CID 158317914

IUPAC[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22F2N6O4S.C20H23FN6O4S.C20H24N6O4S.C19H20F2N6O4S/c1-11-5-6-14(22)13(9-11)17(10-21)32-20(29)24-19-18(25-27-28(19)3)16-8-7-15(12(2)23-16)26-33(4,30)31;1-12-6-5-7-14(10-12)17(11-21)31-20(28)23-19-18(24-26-27(19)3)16-9-8-15(13(2)22-16)25-32(4,29)30;1-12-8-6-7-9-15(12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-11-10-16(13(2)21-17)24-31(5,28)29;1-11-14(25-32(3,29)30)8-9-15(22-11)17-18(27(2)26-24-17)23-19(28)31-16(10-20)12-6-4-5-7-13(12)21/h5-9,17,26H,10H2,1-4H3,(H,24,29);5-10,17,25H,11H2,1-4H3,(H,23,28);6-11,14,24H,1-5H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t2*17-;14-;16-/m1111/s1
InChIKeyGOMLWZQLAWBUKG-DSILJBQXSA-N
MW1853.99 g/mol
LogP12.52
Rot. Bonds27

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

[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158317914) has the molecular formula C79H89F5N24O16S4 and a molecular weight of 1853.99 g/mol. Its IUPAC name is [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158317914
Molecular FormulaC79H89F5N24O16S4
Molecular Weight1853.99 g/mol
Exact Mass1852.57
IUPAC Name[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22F2N6O4S.C20H23FN6O4S.C20H24N6O4S.C19H20F2N6O4S/c1-11-5-6-14(22)13(9-11)17(10-21)32-20(29)24-19-18(25-27-28(19)3)16-8-7-15(12(2)23-16)26-33(4,30)31;1-12-6-5-7-14(10-12)17(11-21)31-20(28)23-19-18(24-26-27(19)3)16-9-8-15(13(2)22-16)25-32(4,29)30;1-12-8-6-7-9-15(12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-11-10-16(13(2)21-17)24-31(5,28)29;1-11-14(25-32(3,29)30)8-9-15(22-11)17-18(27(2)26-24-17)23-19(28)31-16(10-20)12-6-4-5-7-13(12)21/h5-9,17,26H,10H2,1-4H3,(H,24,29);5-10,17,25H,11H2,1-4H3,(H,23,28);6-11,14,24H,1-5H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t2*17-;14-;16-/m1111/s1
InChIKeyGOMLWZQLAWBUKG-DSILJBQXSA-N
XLogP12.52
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.99
LogP ≤ 512.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] 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 [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158317914) is [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is GOMLWZQLAWBUKG-DSILJBQXSA-N. The full InChI is InChI=1S/C20H22F2N6O4S.C20H23FN6O4S.C20H24N6O4S.C19H20F2N6O4S/c1-11-5-6-14(22)13(9-11)17(10-21)32-20(29)24-19-18(25-27-28(19)3)16-8-7-15(12(2)23-16)26-33(4,30)31;1-12-6-5-7-14(10-12)17(11-21)31-20(28)23-19-18(24-26-27(19)3)16-9-8-15(13(2)22-16)25-32(4,29)30;1-12-8-6-7-9-15(12)14(3)30-20(27)22-19-18(23-25-26(19)4)17-11-10-16(13(2)21-17)24-31(5,28)29;1-11-14(25-32(3,29)30)8-9-15(22-11)17-18(27(2)26-24-17)23-19(28)31-16(10-20)12-6-4-5-7-13(12)21/h5-9,17,26H,10H2,1-4H3,(H,24,29);5-10,17,25H,11H2,1-4H3,(H,23,28);6-11,14,24H,1-5H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t2*17-;14-;16-/m1111/s1.
What are the key properties of [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1853.99 g/mol, XLogP of 12.52, 27 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)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)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).