N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide

C29H32ClN5O2 — CID 18339625

IUPACN-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccccc1-c1nc2c(C#N)c(C)c(Cl)n2[nH]1
InChIInChI=1S/C29H32ClN5O2/c1-5-6-7-8-13-25(37-24-15-14-18(2)16-19(24)3)29(36)32-23-12-10-9-11-21(23)27-33-28-22(17-31)20(4)26(30)35(28)34-27/h9-12,14-16,25H,5-8,13H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyCSBQZEJVZHFSRF-UHFFFAOYSA-N
MW518.06 g/mol
LogP7.14
Rot. Bonds10

About N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide

N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 18339625) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide
PubChem CID18339625
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC NameN-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccccc1-c1nc2c(C#N)c(C)c(Cl)n2[nH]1
InChIInChI=1S/C29H32ClN5O2/c1-5-6-7-8-13-25(37-24-15-14-18(2)16-19(24)3)29(36)32-23-12-10-9-11-21(23)27-33-28-22(17-31)20(4)26(30)35(28)34-27/h9-12,14-16,25H,5-8,13H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyCSBQZEJVZHFSRF-UHFFFAOYSA-N
XLogP7.14
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The IUPAC name of N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide (CID 18339625) is N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide.
What is the SMILES notation for N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The canonical SMILES for N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccccc1-c1nc2c(C#N)c(C)c(Cl)n2[nH]1.
What is the InChIKey of N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The InChIKey is CSBQZEJVZHFSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-5-6-7-8-13-25(37-24-15-14-18(2)16-19(24)3)29(36)32-23-12-10-9-11-21(23)27-33-28-22(17-31)20(4)26(30)35(28)34-27/h9-12,14-16,25H,5-8,13H2,1-4H3,(H,32,36)(H,33,34).
What are the key properties of N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide?
N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 518.06 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-7-cyano-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 18339625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).