[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate

C61H64F3N19O12S3 — CID 158936299

IUPAC[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H24FN5O4S.C20H19F2N7O4S.C20H21N7O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15;1-12-14(27-34(2,31)32)8-9-15(24-12)16-19(29(11-10-23)28-26-16)25-20(30)33-17(18(21)22)13-6-4-3-5-7-13;1-13-16(25-32(3,29)30)9-10-17(22-13)18-19(27(12-11-21)26-24-18)23-20(28)31-14(2)15-7-5-4-6-8-15/h6-11,14,25H,5,12H2,1-4H3;3-9,17-18,27H,11H2,1-2H3,(H,25,30);4-10,14,25H,12H2,1-3H3,(H,23,28)/t14-;17-;14-/m101/s1
InChIKeyJJRPAZVTSVXIBN-WTKKTXQDSA-N
MW1408.50 g/mol
LogP8.88
Rot. Bonds23

About [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate

[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 158936299) has the molecular formula C61H64F3N19O12S3 and a molecular weight of 1408.50 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID158936299
Molecular FormulaC61H64F3N19O12S3
Molecular Weight1408.50 g/mol
Exact Mass1407.41
IUPAC Name[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H24FN5O4S.C20H19F2N7O4S.C20H21N7O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15;1-12-14(27-34(2,31)32)8-9-15(24-12)16-19(29(11-10-23)28-26-16)25-20(30)33-17(18(21)22)13-6-4-3-5-7-13;1-13-16(25-32(3,29)30)9-10-17(22-13)18-19(27(12-11-21)26-24-18)23-20(28)31-14(2)15-7-5-4-6-8-15/h6-11,14,25H,5,12H2,1-4H3;3-9,17-18,27H,11H2,1-2H3,(H,25,30);4-10,14,25H,12H2,1-3H3,(H,23,28)/t14-;17-;14-/m101/s1
InChIKeyJJRPAZVTSVXIBN-WTKKTXQDSA-N
XLogP8.88
TPSA419.85 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.50
LogP ≤ 58.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate (CID 158936299) is [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate is CCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@@H](c2ccccc2)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is JJRPAZVTSVXIBN-WTKKTXQDSA-N. The full InChI is InChI=1S/C21H24FN5O4S.C20H19F2N7O4S.C20H21N7O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15;1-12-14(27-34(2,31)32)8-9-15(24-12)16-19(29(11-10-23)28-26-16)25-20(30)33-17(18(21)22)13-6-4-3-5-7-13;1-13-16(25-32(3,29)30)9-10-17(22-13)18-19(27(12-11-21)26-24-18)23-20(28)31-14(2)15-7-5-4-6-8-15/h6-11,14,25H,5,12H2,1-4H3;3-9,17-18,27H,11H2,1-2H3,(H,25,30);4-10,14,25H,12H2,1-3H3,(H,23,28)/t14-;17-;14-/m101/s1.
What are the key properties of [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
[(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 1408.50 g/mol, XLogP of 8.88, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 158936299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).