ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C21H25N5O3 — CID 134051396

IUPACethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-21(28)17-13(2)18(22-14(17)3)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-6-11-26(16)19/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3
InChIKeyNLIMXEWYNYGIJM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.87
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 134051396) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID134051396
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-21(28)17-13(2)18(22-14(17)3)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-6-11-26(16)19/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3
InChIKeyNLIMXEWYNYGIJM-UHFFFAOYSA-N
XLogP2.87
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598
ethyl 2,4-dimethyl-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 47061007
ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41440497
(3-methyl-1-benzofuran-2-yl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 17488890
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
1-ethyl-4-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 125171730
2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-5-one
CID 155957334
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119837128
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
[2-(difluoromethoxy)phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51929159

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 134051396) is ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is NLIMXEWYNYGIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-29-21(28)17-13(2)18(22-14(17)3)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-6-11-26(16)19/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 134051396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).