methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate

C19H19N7O3 — CID 156584943

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2nnc(-c3cccn3C)n2c1
InChIInChI=1S/C19H19N7O3/c1-25-7-3-4-15(25)17-24-23-16-6-5-12(10-26(16)17)18(27)22-14(19(28)29-2)8-13-9-20-11-21-13/h3-7,9-11,14H,8H2,1-2H3,(H,20,21)(H,22,27)/t14-/m0/s1
InChIKeyFZQRFPWUJCMHAU-AWEZNQCLSA-N
MW393.41 g/mol
LogP0.97
Rot. Bonds6

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate (PubChem CID 156584943) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate
PubChem CID156584943
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2nnc(-c3cccn3C)n2c1
InChIInChI=1S/C19H19N7O3/c1-25-7-3-4-15(25)17-24-23-16-6-5-12(10-26(16)17)18(27)22-14(19(28)29-2)8-13-9-20-11-21-13/h3-7,9-11,14H,8H2,1-2H3,(H,20,21)(H,22,27)/t14-/m0/s1
InChIKeyFZQRFPWUJCMHAU-AWEZNQCLSA-N
XLogP0.97
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate (CID 156584943) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2nnc(-c3cccn3C)n2c1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate?
The InChIKey is FZQRFPWUJCMHAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-25-7-3-4-15(25)17-24-23-16-6-5-12(10-26(16)17)18(27)22-14(19(28)29-2)8-13-9-20-11-21-13/h3-7,9-11,14H,8H2,1-2H3,(H,20,21)(H,22,27)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate has a molecular weight of 393.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate is sourced from PubChem (CID 156584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).