2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide

C22H27N5O2 — CID 55766650

IUPAC2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCCn2nc3n(c2=O)CCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N5O2/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)21(28)23-12-8-14-26-22(29)25-13-7-6-11-20(25)24-26/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,28)
InChIKeyOXEPNZIIXVXJHJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.61
Rot. Bonds6

About 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide

2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide (PubChem CID 55766650) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide
PubChem CID55766650
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCCn2nc3n(c2=O)CCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N5O2/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)21(28)23-12-8-14-26-22(29)25-13-7-6-11-20(25)24-26/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,28)
InChIKeyOXEPNZIIXVXJHJ-UHFFFAOYSA-N
XLogP2.61
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide (CID 55766650) is 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)NCCCn2nc3n(c2=O)CCCC3)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The InChIKey is OXEPNZIIXVXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)21(28)23-12-8-14-26-22(29)25-13-7-6-11-20(25)24-26/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,28).
What are the key properties of 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide?
2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 55766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).