N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C23H16ClFN6O2 — CID 155538571

IUPACN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1
InChIInChI=1S/C23H16ClFN6O2/c1-12-20(33-13(2)27-12)22(32)28-15-7-8-19(25)17(9-15)21-29-23-26-10-14(11-31(23)30-21)16-5-3-4-6-18(16)24/h3-11H,1-2H3,(H,28,32)
InChIKeyHAZYJWXPHPCCDB-UHFFFAOYSA-N
MW462.87 g/mol
LogP5.11
Rot. Bonds4

About N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155538571) has the molecular formula C23H16ClFN6O2 and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID155538571
Molecular FormulaC23H16ClFN6O2
Molecular Weight462.87 g/mol
Exact Mass462.10
IUPAC NameN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1
InChIInChI=1S/C23H16ClFN6O2/c1-12-20(33-13(2)27-12)22(32)28-15-7-8-19(25)17(9-15)21-29-23-26-10-14(11-31(23)30-21)16-5-3-4-6-18(16)24/h3-11H,1-2H3,(H,28,32)
InChIKeyHAZYJWXPHPCCDB-UHFFFAOYSA-N
XLogP5.11
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155538571) is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1.
What is the InChIKey of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is HAZYJWXPHPCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2/c1-12-20(33-13(2)27-12)22(32)28-15-7-8-19(25)17(9-15)21-29-23-26-10-14(11-31(23)30-21)16-5-3-4-6-18(16)24/h3-11H,1-2H3,(H,28,32).
What are the key properties of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 462.87 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).