[(1R)-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

C24H20ClF3N8O3 — CID 166130404

IUPAC[(1R)-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
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H20ClF3N8O3/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/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37)/t12-,22?,23?/m1/s1
InChIKeyOSBJSLUKTOSDHT-OEUPSVAESA-N
MW560.92 g/mol
LogP4.43
Rot. Bonds6

About [(1R)-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

[(1R)-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 (PubChem CID 166130404) has the molecular formula C24H20ClF3N8O3 and a molecular weight of 560.92 g/mol. Its IUPAC name is [(1R)-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.

Molecular Properties

Compound Name[(1R)-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
PubChem CID166130404
Molecular FormulaC24H20ClF3N8O3
Molecular Weight560.92 g/mol
Exact Mass560.13
IUPAC Name[(1R)-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
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H20ClF3N8O3/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/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37)/t12-,22?,23?/m1/s1
InChIKeyOSBJSLUKTOSDHT-OEUPSVAESA-N
XLogP4.43
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-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?
The IUPAC name of [(1R)-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 (CID 166130404) is [(1R)-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.
What is the SMILES notation for [(1R)-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?
The canonical SMILES for [(1R)-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 is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-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?
The InChIKey is OSBJSLUKTOSDHT-OEUPSVAESA-N. The full InChI is InChI=1S/C24H20ClF3N8O3/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/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37)/t12-,22?,23?/m1/s1.
What are the key properties of [(1R)-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?
[(1R)-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 has a molecular weight of 560.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-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 is sourced from PubChem (CID 166130404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).