N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C23H20N8O — CID 178121846

About N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 178121846) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 178121846
• Molecular Formula: C23H20N8O
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.18
• IUPAC Name: N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc(Cn3cnnc3)cn2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C23H20N8O/c1-24-22-20-11-26-21(30-23(32)16-3-4-16)8-19(20)17(10-27-22)5-7-18-6-2-15(9-25-18)12-31-13-28-29-14-31/h2,6,8-11,13-14,16H,3-4,12H2,1H3,(H,24,27)(H,26,30,32)
• InChIKey: FUHUSZQBAUPPOT-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 178121846) is N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(Cn3cnnc3)cn2)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is FUHUSZQBAUPPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-24-22-20-11-26-21(30-23(32)16-3-4-16)8-19(20)17(10-27-22)5-7-18-6-2-15(9-25-18)12-31-13-28-29-14-31/h2,6,8-11,13-14,16H,3-4,12H2,1H3,(H,24,27)(H,26,30,32).

What are the key properties of N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 424.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-5-[2-[5-(1,2,4-triazol-4-ylmethyl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178121846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).