7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

C₂₈H₂₇N₇O₃ — CID 177171527

About 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 177171527) has the molecular formula C₂₈H₂₇N₇O₃ and a molecular weight of 509.57 g/mol. Its IUPAC name is 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 177171527
• Molecular Formula: C₂₈H₂₇N₇O₃
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(-c3ccc4[nH]ncc4c3)c2o1
• InChI: InChI=1S/C28H27N7O3/c1-33(2)28(37)25-15-21-13-20(14-23(27(21)38-25)18-5-6-24-22(12-18)16-30-31-24)19-4-3-9-34(17-19)26(36)7-10-35-11-8-29-32-35/h4-6,8,11-16H,3,7,9-10,17H2,1-2H3,(H,30,31)
• InChIKey: SSNYXANDYTUMNC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (CID 177171527) is 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(-c3ccc4[nH]ncc4c3)c2o1.

What is the InChIKey of 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SSNYXANDYTUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-33(2)28(37)25-15-21-13-20(14-23(27(21)38-25)18-5-6-24-22(12-18)16-30-31-24)19-4-3-9-34(17-19)26(36)7-10-35-11-8-29-32-35/h4-6,8,11-16H,3,7,9-10,17H2,1-2H3,(H,30,31).

What are the key properties of 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 177171527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177171527 — identifiers, structure, computed properties (public domain)

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