2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C26H25F4N3O4 — CID 176996253

About 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 176996253) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 176996253
• Molecular Formula: C26H25F4N3O4
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: COc1c([C@@H]2[C@@H](c3cc(=O)c4c(C(N)=O)nccc4[nH]3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C1CC1
• InChI: InChI=1S/C26H25F4N3O4/c1-11-18(13-6-7-14(27)19(12-4-5-12)22(13)36-3)23(37-25(11,2)26(28,29)30)16-10-17(34)20-15(33-16)8-9-32-21(20)24(31)35/h6-12,18,23H,4-5H2,1-3H3,(H2,31,35)(H,33,34)/t11-,18-,23-,25+/m1/s1
• InChIKey: BHZNTDUFZNDFDD-DBEWUFIKSA-N
• XLogP: 4.86
• TPSA: 107.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 176996253) is 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c([C@@H]2[C@@H](c3cc(=O)c4c(C(N)=O)nccc4[nH]3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C1CC1.

What is the InChIKey of 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is BHZNTDUFZNDFDD-DBEWUFIKSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c1-11-18(13-6-7-14(27)19(12-4-5-12)22(13)36-3)23(37-25(11,2)26(28,29)30)16-10-17(34)20-15(33-16)8-9-32-21(20)24(31)35/h6-12,18,23H,4-5H2,1-3H3,(H2,31,35)(H,33,34)/t11-,18-,23-,25+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 176996253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).