2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C₂₄H₂₅F₂N₃O₂ — CID 177192627

About 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192627) has the molecular formula C₂₄H₂₅F₂N₃O₂ and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 177192627
• Molecular Formula: C₂₄H₂₅F₂N₃O₂
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.19
• IUPAC Name: 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: CCc1c([C@H]2C[C@H](C)CC[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
• InChI: InChI=1S/C24H25F2N3O2/c1-3-13-14(6-7-17(25)22(13)26)16-10-12(2)4-5-15(16)19-11-20(30)21-18(29-19)8-9-28-23(21)24(27)31/h6-9,11-12,15-16H,3-5,10H2,1-2H3,(H2,27,31)(H,29,30)/t12-,15+,16-/m1/s1
• InChIKey: IMBAYESHHHBIBJ-UHOFOFEASA-N
• XLogP: 4.55
• TPSA: 88.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192627) is 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CCc1c([C@H]2C[C@H](C)CC[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.

What is the InChIKey of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is IMBAYESHHHBIBJ-UHOFOFEASA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-3-13-14(6-7-17(25)22(13)26)16-10-12(2)4-5-15(16)19-11-20(30)21-18(29-19)8-9-28-23(21)24(27)31/h6-9,11-12,15-16H,3-5,10H2,1-2H3,(H2,27,31)(H,29,30)/t12-,15+,16-/m1/s1.

What are the key properties of 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177192627 — identifiers, structure, computed properties (public domain)

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