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

C23H21FN6O — CID 178121927

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

N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 178121927) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 178121927
• Molecular Formula: C23H21FN6O
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.18
• IUPAC Name: N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc(N3CC(F)C3)cn2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C23H21FN6O/c1-25-22-20-11-27-21(29-23(31)14-2-3-14)8-19(20)15(9-28-22)4-5-17-6-7-18(10-26-17)30-12-16(24)13-30/h6-11,14,16H,2-3,12-13H2,1H3,(H,25,28)(H,27,29,31)
• InChIKey: WNSCHBCAQGTOAM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 178121927) is N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(N3CC(F)C3)cn2)c2cc(NC(=O)C3CC3)ncc12.

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

The InChIKey is WNSCHBCAQGTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-25-22-20-11-27-21(29-23(31)14-2-3-14)8-19(20)15(9-28-22)4-5-17-6-7-18(10-26-17)30-12-16(24)13-30/h6-11,14,16H,2-3,12-13H2,1H3,(H,25,28)(H,27,29,31).

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

N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 416.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[5-(3-fluoroazetidin-1-yl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178121927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).