N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C25H22FIN4O2 — CID 174183988

About N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 174183988) has the molecular formula C25H22FIN4O2 and a molecular weight of 556.38 g/mol. Its IUPAC name is N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 174183988
• Molecular Formula: C25H22FIN4O2
• Molecular Weight: 556.38 g/mol
• Exact Mass: 556.08
• IUPAC Name: N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc3c(c2)CC[C@@H]([C@H](F)I)O3)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C25H22FIN4O2/c1-28-24-19-13-29-22(31-25(32)15-5-6-15)11-18(19)17(12-30-24)4-2-14-3-8-20-16(10-14)7-9-21(33-20)23(26)27/h3,8,10-13,15,21,23H,5-7,9H2,1H3,(H,28,30)(H,29,31,32)/t21-,23+/m0/s1
• InChIKey: ZQXVEJCTWBTXBO-JTHBVZDNSA-N
• XLogP: 4.84
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 174183988) is N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc3c(c2)CC[C@@H]([C@H](F)I)O3)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is ZQXVEJCTWBTXBO-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H22FIN4O2/c1-28-24-19-13-29-22(31-25(32)15-5-6-15)11-18(19)17(12-30-24)4-2-14-3-8-20-16(10-14)7-9-21(33-20)23(26)27/h3,8,10-13,15,21,23H,5-7,9H2,1H3,(H,28,30)(H,29,31,32)/t21-,23+/m0/s1.

What are the key properties of N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 556.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2S)-2-[(R)-fluoro(iodo)methyl]-3,4-dihydro-2H-chromen-6-yl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174183988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).