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

C20H19F5N4O4 — CID 169046585

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

6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide (PubChem CID 169046585) has the molecular formula C20H19F5N4O4 and a molecular weight of 474.39 g/mol. Its IUPAC name is 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide
• PubChem CID: 169046585
• Molecular Formula: C20H19F5N4O4
• Molecular Weight: 474.39 g/mol
• Exact Mass: 474.13
• IUPAC Name: 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide
• SMILES: COc1c([C@H]2[C@@H](C(=O)Nc3cncc(C(N)=O)n3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C20H19F5N4O4/c1-8-13(9-4-5-10(21)14(22)15(9)32-3)16(33-19(8,2)20(23,24)25)18(31)29-12-7-27-6-11(28-12)17(26)30/h4-8,13,16H,1-3H3,(H2,26,30)(H,28,29,31)/t8-,13-,16-,19+/m0/s1
• InChIKey: ZWMRHKNSHIHPQW-JYRFOLITSA-N
• XLogP: 2.94
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.39
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide (CID 169046585) is 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide is COc1c([C@H]2[C@@H](C(=O)Nc3cncc(C(N)=O)n3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

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

The InChIKey is ZWMRHKNSHIHPQW-JYRFOLITSA-N. The full InChI is InChI=1S/C20H19F5N4O4/c1-8-13(9-4-5-10(21)14(22)15(9)32-3)16(33-19(8,2)20(23,24)25)18(31)29-12-7-27-6-11(28-12)17(26)30/h4-8,13,16H,1-3H3,(H2,26,30)(H,28,29,31)/t8-,13-,16-,19+/m0/s1.

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

6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide has a molecular weight of 474.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 169046585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).