N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide

C24H15ClFN5O2 — CID 167302717

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide
SMILESC#Cc1cc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C)cc1-c1ccc(F)cc1C=O
InChIInChI=1S/C24H15ClFN5O2/c1-3-15-10-20(14(2)8-21(15)19-5-4-17(26)9-16(19)13-32)24(33)30-18-11-22(25)23(27-12-18)31-28-6-7-29-31/h1,4-13H,2H3,(H,30,33)
InChIKeyOIAMHAKBVATCJL-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.48
Rot. Bonds5

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide (PubChem CID 167302717) has the molecular formula C24H15ClFN5O2 and a molecular weight of 459.87 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide
PubChem CID167302717
Molecular FormulaC24H15ClFN5O2
Molecular Weight459.87 g/mol
Exact Mass459.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide
SMILESC#Cc1cc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C)cc1-c1ccc(F)cc1C=O
InChIInChI=1S/C24H15ClFN5O2/c1-3-15-10-20(14(2)8-21(15)19-5-4-17(26)9-16(19)13-32)24(33)30-18-11-22(25)23(27-12-18)31-28-6-7-29-31/h1,4-13H,2H3,(H,30,33)
InChIKeyOIAMHAKBVATCJL-UHFFFAOYSA-N
XLogP4.48
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
CID 167302312
[2-[5-chloro-4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-2-fluorophenyl]-5-fluorophenyl]carbamic acid
CID 175833527
5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 166462855
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 166462993
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
CID 166463000
4-(3-amino-4-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-5-methylbenzamide
CID 166463060
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
1-(2-chloro-4-fluoro-3-methylphenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285087
2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463032
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
2-methyl-4,5-diphenyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 167302284
1-(6-amino-4-methyl-3-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285164

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide (CID 167302717) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide is C#Cc1cc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C)cc1-c1ccc(F)cc1C=O.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide?
The InChIKey is OIAMHAKBVATCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN5O2/c1-3-15-10-20(14(2)8-21(15)19-5-4-17(26)9-16(19)13-32)24(33)30-18-11-22(25)23(27-12-18)31-28-6-7-29-31/h1,4-13H,2H3,(H,30,33).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide has a molecular weight of 459.87 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide is sourced from PubChem (CID 167302717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).