5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide

C21H24N6O3 — CID 177171440

IUPAC5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)[C@H](N)Cn4ccnn4)C3)ccc2o1
InChIInChI=1S/C21H24N6O3/c1-25(2)21(29)19-11-16-10-14(5-6-18(16)30-19)15-4-3-8-26(12-15)20(28)17(22)13-27-9-7-23-24-27/h4-7,9-11,17H,3,8,12-13,22H2,1-2H3/t17-/m1/s1
InChIKeyGUWMUOKXLAZOJT-QGZVFWFLSA-N
MW408.46 g/mol
LogP1.37
Rot. Bonds5

About 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide

5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 177171440) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide
PubChem CID177171440
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)[C@H](N)Cn4ccnn4)C3)ccc2o1
InChIInChI=1S/C21H24N6O3/c1-25(2)21(29)19-11-16-10-14(5-6-18(16)30-19)15-4-3-8-26(12-15)20(28)17(22)13-27-9-7-23-24-27/h4-7,9-11,17H,3,8,12-13,22H2,1-2H3/t17-/m1/s1
InChIKeyGUWMUOKXLAZOJT-QGZVFWFLSA-N
XLogP1.37
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide (CID 177171440) is 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)[C@H](N)Cn4ccnn4)C3)ccc2o1.
What is the InChIKey of 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is GUWMUOKXLAZOJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-25(2)21(29)19-11-16-10-14(5-6-18(16)30-19)15-4-3-8-26(12-15)20(28)17(22)13-27-9-7-23-24-27/h4-7,9-11,17H,3,8,12-13,22H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide?
5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R)-2-amino-3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 177171440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).