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

C55H59F3N18O12S3 — CID 157459876

IUPAC[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1F.Cc1ccc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1NC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C19H21FN6O4S.2C18H19FN6O4S/c1-11-5-7-15(20)14(9-11)12(2)30-19(27)22-18-17(23-25-26(18)3)16-8-6-13(10-21-16)24-31(4,28)29;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28;1-25-17(21-18(26)29-15(10-19)12-6-4-3-5-7-12)16(22-24-25)14-9-8-13(11-20-14)23-30(2,27)28/h5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26);3-9,11,15,23H,10H2,1-2H3,(H,21,26)/t12-;11-;15-/m111/s1
InChIKeyBTUHUVOSEDTOGI-OLLPPZRYSA-N
MW1317.39 g/mol
LogP8.21
Rot. Bonds19

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

[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 157459876) has the molecular formula C55H59F3N18O12S3 and a molecular weight of 1317.39 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID157459876
Molecular FormulaC55H59F3N18O12S3
Molecular Weight1317.39 g/mol
Exact Mass1316.37
IUPAC Name[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1F.Cc1ccc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1NC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C19H21FN6O4S.2C18H19FN6O4S/c1-11-5-7-15(20)14(9-11)12(2)30-19(27)22-18-17(23-25-26(18)3)16-8-6-13(10-21-16)24-31(4,28)29;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28;1-25-17(21-18(26)29-15(10-19)12-6-4-3-5-7-12)16(22-24-25)14-9-8-13(11-20-14)23-30(2,27)28/h5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26);3-9,11,15,23H,10H2,1-2H3,(H,21,26)/t12-;11-;15-/m111/s1
InChIKeyBTUHUVOSEDTOGI-OLLPPZRYSA-N
XLogP8.21
TPSA384.30 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.39
LogP ≤ 58.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Related Compounds

[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384814
[(1S)-1-[4-[5-(ethylsulfonylamino)-2-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-6-methyl-3-pyridinyl]phenyl]-2,2-difluoroethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
CID 156384815
[(1R)-1-(2,5-difluoro-4-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384833
1-(3-fluoro-4-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384850
[(1S)-2,2-difluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384855
(2,2-difluoro-1-phenylethyl) N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384856
(3-fluorophenyl)methyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384898
[(1S)-2-fluoro-1-(3-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384899
1-(2-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384913
1-[2-(trifluoromethyl)-3-pyridinyl]ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384917
1-(6-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384920
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384921

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 157459876) is [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1F.Cc1ccc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1NC(=O)O[C@H](CF)c1ccccc1.
What is the InChIKey of [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is BTUHUVOSEDTOGI-OLLPPZRYSA-N. The full InChI is InChI=1S/C19H21FN6O4S.2C18H19FN6O4S/c1-11-5-7-15(20)14(9-11)12(2)30-19(27)22-18-17(23-25-26(18)3)16-8-6-13(10-21-16)24-31(4,28)29;1-11(13-6-4-5-7-14(13)19)29-18(26)21-17-16(22-24-25(17)2)15-9-8-12(10-20-15)23-30(3,27)28;1-25-17(21-18(26)29-15(10-19)12-6-4-3-5-7-12)16(22-24-25)14-9-8-13(11-20-14)23-30(2,27)28/h5-10,12,24H,1-4H3,(H,22,27);4-11,23H,1-3H3,(H,21,26);3-9,11,15,23H,10H2,1-2H3,(H,21,26)/t12-;11-;15-/m111/s1.
What are the key properties of [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1317.39 g/mol, XLogP of 8.21, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 157459876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).