[(1S)-2-chloro-1-phenylethyl] 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

C58H63ClF4N18O12S3 — CID 158828782

IUPAC[(1S)-2-chloro-1-phenylethyl] 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
SMILESCc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22F2N6O4S.C19H21ClN6O4S.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;1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;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);4-10,16,24H,11H2,1-3H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t17-;2*16-/m111/s1
InChIKeyIWUBVJFIDIWUSJ-WIHHMOPFSA-N
MW1411.90 g/mol
LogP9.30
Rot. Bonds21

About [(1S)-2-chloro-1-phenylethyl] 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-chloro-1-phenylethyl] 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 (PubChem CID 158828782) has the molecular formula C58H63ClF4N18O12S3 and a molecular weight of 1411.90 g/mol. Its IUPAC name is [(1S)-2-chloro-1-phenylethyl] 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.

Molecular Properties

Compound Name[(1S)-2-chloro-1-phenylethyl] 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
PubChem CID158828782
Molecular FormulaC58H63ClF4N18O12S3
Molecular Weight1411.90 g/mol
Exact Mass1410.37
IUPAC Name[(1S)-2-chloro-1-phenylethyl] 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
SMILESCc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H22F2N6O4S.C19H21ClN6O4S.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;1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;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);4-10,16,24H,11H2,1-3H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t17-;2*16-/m111/s1
InChIKeyIWUBVJFIDIWUSJ-WIHHMOPFSA-N
XLogP9.30
TPSA384.30 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.90
LogP ≤ 59.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(1S)-2-chloro-1-phenylethyl] 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 with MolForge

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Related Compounds

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(5-amino-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 170081471
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818
[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
CID 170004951
[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156740850
[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]acetate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] N-[5-[5-(cyanomethylsulfonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162095373
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170005009
tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
CID 168835629
methyl N-[4-[5-[[(1S)-2-fluoro-1-(3-methylphenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]phenyl]carbamate
CID 170050400
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
CID 168835619
3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
CID 162377851
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-chloro-1-phenylethyl] 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?
The IUPAC name of [(1S)-2-chloro-1-phenylethyl] 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 (CID 158828782) is [(1S)-2-chloro-1-phenylethyl] 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.
What is the SMILES notation for [(1S)-2-chloro-1-phenylethyl] 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?
The canonical SMILES for [(1S)-2-chloro-1-phenylethyl] 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 is Cc1ccc(F)c([C@@H](CF)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2F)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2-chloro-1-phenylethyl] 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?
The InChIKey is IWUBVJFIDIWUSJ-WIHHMOPFSA-N. The full InChI is InChI=1S/C20H22F2N6O4S.C19H21ClN6O4S.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;1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;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);4-10,16,24H,11H2,1-3H3,(H,22,27);4-9,16,25H,10H2,1-3H3,(H,23,28)/t17-;2*16-/m111/s1.
What are the key properties of [(1S)-2-chloro-1-phenylethyl] 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-chloro-1-phenylethyl] 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 has a molecular weight of 1411.90 g/mol, XLogP of 9.30, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-chloro-1-phenylethyl] 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 is sourced from PubChem (CID 158828782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).