3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide

C23H18N6O2 — CID 90306074

IUPAC3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C#Cc1nnc2ccc(N)cn12
InChIInChI=1S/C23H18N6O2/c1-14-2-3-17(23(31)26-19-8-4-15(5-9-19)22(25)30)12-16(14)6-10-20-27-28-21-11-7-18(24)13-29(20)21/h2-5,7-9,11-13H,24H2,1H3,(H2,25,30)(H,26,31)
InChIKeyDPTVOHVADHEFTB-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.37
Rot. Bonds3

About 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide

3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide (PubChem CID 90306074) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide
PubChem CID90306074
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C#Cc1nnc2ccc(N)cn12
InChIInChI=1S/C23H18N6O2/c1-14-2-3-17(23(31)26-19-8-4-15(5-9-19)22(25)30)12-16(14)6-10-20-27-28-21-11-7-18(24)13-29(20)21/h2-5,7-9,11-13H,24H2,1H3,(H2,25,30)(H,26,31)
InChIKeyDPTVOHVADHEFTB-UHFFFAOYSA-N
XLogP2.37
TPSA128.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72545692
4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid
CID 90305940
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222263
N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72544061
N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
CID 72547161
N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72545199
3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 71135552
N-(4-carbamoylphenyl)-3-cyano-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
CID 90306080
3-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 47090674
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 72543832
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide (CID 90306074) is 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C#Cc1nnc2ccc(N)cn12.
What is the InChIKey of 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide?
The InChIKey is DPTVOHVADHEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-14-2-3-17(23(31)26-19-8-4-15(5-9-19)22(25)30)12-16(14)6-10-20-27-28-21-11-7-18(24)13-29(20)21/h2-5,7-9,11-13H,24H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide?
3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide has a molecular weight of 410.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide is sourced from PubChem (CID 90306074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).