4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide

C32H28ClN9O2 — CID 167577081

IUPAC4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide
SMILESC#Cc1nc(C(N)=O)n(-c2cncc(C)c2)c1C.Cc1cncc(-n2c(C(N)=O)nc(C#Cc3ccnc(Cl)c3C)c2C)c1
InChIInChI=1S/C19H16ClN5O.C13H12N4O/c1-11-8-15(10-22-9-11)25-13(3)16(24-19(25)18(21)26)5-4-14-6-7-23-17(20)12(14)2;1-4-11-9(3)17(13(16-11)12(14)18)10-5-8(2)6-15-7-10/h6-10H,1-3H3,(H2,21,26);1,5-7H,2-3H3,(H2,14,18)
InChIKeyGRLLIIWYOBZTFK-UHFFFAOYSA-N
MW606.09 g/mol
LogP3.70
Rot. Bonds4

About 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide

4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide (PubChem CID 167577081) has the molecular formula C32H28ClN9O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide
PubChem CID167577081
Molecular FormulaC32H28ClN9O2
Molecular Weight606.09 g/mol
Exact Mass605.21
IUPAC Name4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide
SMILESC#Cc1nc(C(N)=O)n(-c2cncc(C)c2)c1C.Cc1cncc(-n2c(C(N)=O)nc(C#Cc3ccnc(Cl)c3C)c2C)c1
InChIInChI=1S/C19H16ClN5O.C13H12N4O/c1-11-8-15(10-22-9-11)25-13(3)16(24-19(25)18(21)26)5-4-14-6-7-23-17(20)12(14)2;1-4-11-9(3)17(13(16-11)12(14)18)10-5-8(2)6-15-7-10/h6-10H,1-3H3,(H2,21,26);1,5-7H,2-3H3,(H2,14,18)
InChIKeyGRLLIIWYOBZTFK-UHFFFAOYSA-N
XLogP3.70
TPSA160.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.09
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide?
The IUPAC name of 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide (CID 167577081) is 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide?
The canonical SMILES for 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide is C#Cc1nc(C(N)=O)n(-c2cncc(C)c2)c1C.Cc1cncc(-n2c(C(N)=O)nc(C#Cc3ccnc(Cl)c3C)c2C)c1.
What is the InChIKey of 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide?
The InChIKey is GRLLIIWYOBZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O.C13H12N4O/c1-11-8-15(10-22-9-11)25-13(3)16(24-19(25)18(21)26)5-4-14-6-7-23-17(20)12(14)2;1-4-11-9(3)17(13(16-11)12(14)18)10-5-8(2)6-15-7-10/h6-10H,1-3H3,(H2,21,26);1,5-7H,2-3H3,(H2,14,18).
What are the key properties of 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide?
4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide has a molecular weight of 606.09 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide is sourced from PubChem (CID 167577081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).