N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

C23H15N7O3 — CID 90306080

IUPACN-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCOc1cn2c(C#Cc3cc(C#N)cc(C(=O)Nc4ccc(C(N)=O)cc4)c3)nnc2cn1
InChIInChI=1S/C23H15N7O3/c1-33-21-13-30-19(28-29-20(30)12-26-21)7-2-14-8-15(11-24)10-17(9-14)23(32)27-18-5-3-16(4-6-18)22(25)31/h3-6,8-10,12-13H,1H3,(H2,25,31)(H,27,32)
InChIKeyIDZXNKMNRLIGAW-UHFFFAOYSA-N
MW437.42 g/mol
LogP1.76
Rot. Bonds4

About N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (PubChem CID 90306080) has the molecular formula C23H15N7O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
PubChem CID90306080
Molecular FormulaC23H15N7O3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC NameN-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCOc1cn2c(C#Cc3cc(C#N)cc(C(=O)Nc4ccc(C(N)=O)cc4)c3)nnc2cn1
InChIInChI=1S/C23H15N7O3/c1-33-21-13-30-19(28-29-20(30)12-26-21)7-2-14-8-15(11-24)10-17(9-14)23(32)27-18-5-3-16(4-6-18)22(25)31/h3-6,8-10,12-13H,1H3,(H2,25,31)(H,27,32)
InChIKeyIDZXNKMNRLIGAW-UHFFFAOYSA-N
XLogP1.76
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
CID 90306087
N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
CID 71502531
3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide
CID 90306093
N-(4-carbamoylphenyl)-5-cyanopyridine-2-carboxamide
CID 63718017
N-(3-chloro-4-cyanophenyl)-6-methoxypyridine-3-carboxamide
CID 134015998
3-cyano-N-[6-(2-methoxyethoxy)-3-pyridinyl]benzamide
CID 43069880
N-(4-cyanophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 8009162
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208
3-amino-N-(4-cyanophenyl)-5-methoxybenzamide
CID 78985323
2-N-(6-methoxy-3-pyridinyl)pyridine-2,5-dicarboxamide
CID 154047378
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
6-methoxy-N-phenylpyridine-3-carboxamide
CID 44512975

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The IUPAC name of N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (CID 90306080) is N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The canonical SMILES for N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is COc1cn2c(C#Cc3cc(C#N)cc(C(=O)Nc4ccc(C(N)=O)cc4)c3)nnc2cn1.
What is the InChIKey of N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The InChIKey is IDZXNKMNRLIGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O3/c1-33-21-13-30-19(28-29-20(30)12-26-21)7-2-14-8-15(11-24)10-17(9-14)23(32)27-18-5-3-16(4-6-18)22(25)31/h3-6,8-10,12-13H,1H3,(H2,25,31)(H,27,32).
What are the key properties of N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide has a molecular weight of 437.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 90306080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).