2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid

C20H18N6O3 — CID 167990132

IUPAC2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(Cn2cc(-c3cnc4[nH]ccc4c3)nn2)c1)C(=O)O
InChIInChI=1S/C20H18N6O3/c1-12(20(28)29)23-19(27)15-4-2-3-13(7-15)10-26-11-17(24-25-26)16-8-14-5-6-21-18(14)22-9-16/h2-9,11-12H,10H2,1H3,(H,21,22)(H,23,27)(H,28,29)
InChIKeyXVKDVOPROZBMNP-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.07
Rot. Bonds6

About 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid

2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 167990132) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID167990132
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(Cn2cc(-c3cnc4[nH]ccc4c3)nn2)c1)C(=O)O
InChIInChI=1S/C20H18N6O3/c1-12(20(28)29)23-19(27)15-4-2-3-13(7-15)10-26-11-17(24-25-26)16-8-14-5-6-21-18(14)22-9-16/h2-9,11-12H,10H2,1H3,(H,21,22)(H,23,27)(H,28,29)
InChIKeyXVKDVOPROZBMNP-UHFFFAOYSA-N
XLogP2.07
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[(1S)-1-phenylpropyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzamide
CID 167924533
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
2-[[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 43355204
(2R)-2-[[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 119370008
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride
CID 175791496
3-[[4-(2-fluorophenyl)triazol-1-yl]methyl]-N-hydroxybenzamide
CID 141289595
2-[[3-(sulfamoylmethyl)benzoyl]amino]propanoic acid
CID 119225711
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
N-benzoyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 150987642
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 167990132) is 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(Cn2cc(-c3cnc4[nH]ccc4c3)nn2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XVKDVOPROZBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-12(20(28)29)23-19(27)15-4-2-3-13(7-15)10-26-11-17(24-25-26)16-8-14-5-6-21-18(14)22-9-16/h2-9,11-12H,10H2,1H3,(H,21,22)(H,23,27)(H,28,29).
What are the key properties of 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid?
2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 390.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 167990132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).