4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide

C22H22F5N3O4 — CID 169047039

About 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide

4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide (PubChem CID 169047039) has the molecular formula C22H22F5N3O4 and a molecular weight of 487.43 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
• PubChem CID: 169047039
• Molecular Formula: C22H22F5N3O4
• Molecular Weight: 487.43 g/mol
• Exact Mass: 487.15
• IUPAC Name: 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
• SMILES: COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3C)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
• InChI: InChI=1S/C22H22F5N3O4/c1-9-13(7-8-29-16(9)19(28)31)30-20(32)18-14(10(2)21(3,34-18)22(25,26)27)11-5-6-12(23)15(24)17(11)33-4/h5-8,10,14,18H,1-4H3,(H2,28,31)(H,29,30,32)/t10-,14-,18+,21+/m1/s1
• InChIKey: LWMFVTNKELGHDB-UXRMLYOSSA-N
• XLogP: 3.85
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide (CID 169047039) is 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3C)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.

What is the InChIKey of 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide?

The InChIKey is LWMFVTNKELGHDB-UXRMLYOSSA-N. The full InChI is InChI=1S/C22H22F5N3O4/c1-9-13(7-8-29-16(9)19(28)31)30-20(32)18-14(10(2)21(3,34-18)22(25,26)27)11-5-6-12(23)15(24)17(11)33-4/h5-8,10,14,18H,1-4H3,(H2,28,31)(H,29,30,32)/t10-,14-,18+,21+/m1/s1.

What are the key properties of 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide?

4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 169047039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).