1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene

C46H44Cl2F5N15O6 — CID 166130426

IUPAC1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene
SMILESC=C.CC(OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.CC(OC(=O)Nc1c(-c2ccc(C(=O)NCCCF)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H20ClF3N8O3.C20H20ClF2N7O3.C2H4/c1-12(13-4-3-7-30-18(13)25)39-21(38)32-19-16(34-35-36(19)2)15-6-5-14(17(31-15)24(26,27)28)20(37)33-23-8-22(9-23,10-23)11-29;1-11(12-5-3-9-24-16(12)21)33-20(32)27-18-15(28-29-30(18)2)14-7-6-13(17(23)26-14)19(31)25-10-4-8-22;1-2/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37);3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,31)(H,27,32);1-2H2
InChIKeyJYJYGFMRZCPQSL-UHFFFAOYSA-N
MW1068.85 g/mol
LogP8.70
Rot. Bonds14

About 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene

1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene (PubChem CID 166130426) has the molecular formula C46H44Cl2F5N15O6 and a molecular weight of 1068.85 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene
PubChem CID166130426
Molecular FormulaC46H44Cl2F5N15O6
Molecular Weight1068.85 g/mol
Exact Mass1067.29
IUPAC Name1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene
SMILESC=C.CC(OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.CC(OC(=O)Nc1c(-c2ccc(C(=O)NCCCF)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H20ClF3N8O3.C20H20ClF2N7O3.C2H4/c1-12(13-4-3-7-30-18(13)25)39-21(38)32-19-16(34-35-36(19)2)15-6-5-14(17(31-15)24(26,27)28)20(37)33-23-8-22(9-23,10-23)11-29;1-11(12-5-3-9-24-16(12)21)33-20(32)27-18-15(28-29-30(18)2)14-7-6-13(17(23)26-14)19(31)25-10-4-8-22;1-2/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37);3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,31)(H,27,32);1-2H2
InChIKeyJYJYGFMRZCPQSL-UHFFFAOYSA-N
XLogP8.70
TPSA271.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.85
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate
CID 162377516
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377586
Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (4-(5-(6-chloronicotinamido)-3-fluoropyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377594
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloro-2-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377629
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377660
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377665
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377691
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-chloro-5-fluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377714
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(1,1-difluoroethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377734
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377737
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377819
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377839

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene?
The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene (CID 166130426) is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene is C=C.CC(OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.CC(OC(=O)Nc1c(-c2ccc(C(=O)NCCCF)c(F)n2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene?
The InChIKey is JYJYGFMRZCPQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N8O3.C20H20ClF2N7O3.C2H4/c1-12(13-4-3-7-30-18(13)25)39-21(38)32-19-16(34-35-36(19)2)15-6-5-14(17(31-15)24(26,27)28)20(37)33-23-8-22(9-23,10-23)11-29;1-11(12-5-3-9-24-16(12)21)33-20(32)27-18-15(28-29-30(18)2)14-7-6-13(17(23)26-14)19(31)25-10-4-8-22;1-2/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37);3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,31)(H,27,32);1-2H2.
What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene?
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene has a molecular weight of 1068.85 g/mol, XLogP of 8.70, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-3-pyridinyl)ethyl N-[5-[6-fluoro-5-(3-fluoropropylcarbamoyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;ethene is sourced from PubChem (CID 166130426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).