2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide

C20H24N6O — CID 47029958

IUPAC2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3n2CCCCC3)c(C)n1-c1cccnc1
InChIInChI=1S/C20H24N6O/c1-14-11-17(15(2)26(14)16-7-6-9-21-12-16)20(27)22-13-19-24-23-18-8-4-3-5-10-25(18)19/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H,22,27)
InChIKeyGQDTWHBMSCBABJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.74
Rot. Bonds4

About 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide

2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide (PubChem CID 47029958) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide
PubChem CID47029958
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3n2CCCCC3)c(C)n1-c1cccnc1
InChIInChI=1S/C20H24N6O/c1-14-11-17(15(2)26(14)16-7-6-9-21-12-16)20(27)22-13-19-24-23-18-8-4-3-5-10-25(18)19/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H,22,27)
InChIKeyGQDTWHBMSCBABJ-UHFFFAOYSA-N
XLogP2.74
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide with MolForge

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Related Compounds

2,5-dimethyl-N-[(4-nitrophenyl)methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71888436
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
2,5-dimethyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55971773
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71896385
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55972294
1-ethyl-2,5-dimethyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrole-3-carboxamide
CID 86800562
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
CID 46976546
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 47014571
2,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55678327

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide (CID 47029958) is 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2nnc3n2CCCCC3)c(C)n1-c1cccnc1.
What is the InChIKey of 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is GQDTWHBMSCBABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-11-17(15(2)26(14)16-7-6-9-21-12-16)20(27)22-13-19-24-23-18-8-4-3-5-10-25(18)19/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H,22,27).
What are the key properties of 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide?
2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 47029958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).