4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide

C21H19F6N3O4 — CID 169047035

About 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide

4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide (PubChem CID 169047035) has the molecular formula C21H19F6N3O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
• PubChem CID: 169047035
• Molecular Formula: C21H19F6N3O4
• Molecular Weight: 491.39 g/mol
• Exact Mass: 491.13
• IUPAC Name: 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
• SMILES: COc1c([C@H]2[C@@H](C(=O)Nc3cc(F)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
• InChI: InChI=1S/C21H19F6N3O4/c1-8-14(10-4-5-11(22)15(24)16(10)33-3)17(34-20(8,2)21(25,26)27)19(32)29-9-6-12(18(28)31)30-13(23)7-9/h4-8,14,17H,1-3H3,(H2,28,31)(H,29,30,32)/t8-,14+,17+,20-/m1/s1
• InChIKey: JWENRXRBXRSGIS-IGKLGCEOSA-N
• XLogP: 3.68
• 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	491.39
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide?

The IUPAC name of 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide (CID 169047035) is 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide?

The canonical SMILES for 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide is COc1c([C@H]2[C@@H](C(=O)Nc3cc(F)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.

What is the InChIKey of 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide?

The InChIKey is JWENRXRBXRSGIS-IGKLGCEOSA-N. The full InChI is InChI=1S/C21H19F6N3O4/c1-8-14(10-4-5-11(22)15(24)16(10)33-3)17(34-20(8,2)21(25,26)27)19(32)29-9-6-12(18(28)31)30-13(23)7-9/h4-8,14,17H,1-3H3,(H2,28,31)(H,29,30,32)/t8-,14+,17+,20-/m1/s1.

What are the key properties of 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide?

4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 169047035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).