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

C22H23F5N4O6S — CID 177218046

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

4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide (PubChem CID 177218046) has the molecular formula C22H23F5N4O6S and a molecular weight of 566.51 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide
• PubChem CID: 177218046
• Molecular Formula: C22H23F5N4O6S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.13
• IUPAC Name: 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3cc(NS(C)(=O)=O)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C22H23F5N4O6S/c1-9-15(11-5-6-12(23)16(24)17(11)36-3)18(37-21(9,2)22(25,26)27)20(33)29-10-7-13(19(28)32)30-14(8-10)31-38(4,34)35/h5-9,15,18H,1-4H3,(H2,28,32)(H2,29,30,31,33)/t9-,15-,18+,21+/m0/s1
• InChIKey: SHYGYZCQKGUSEY-UJVVSLLCSA-N
• XLogP: 2.92
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide (CID 177218046) is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide.

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

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

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

The InChIKey is SHYGYZCQKGUSEY-UJVVSLLCSA-N. The full InChI is InChI=1S/C22H23F5N4O6S/c1-9-15(11-5-6-12(23)16(24)17(11)36-3)18(37-21(9,2)22(25,26)27)20(33)29-10-7-13(19(28)32)30-14(8-10)31-38(4,34)35/h5-9,15,18H,1-4H3,(H2,28,32)(H2,29,30,31,33)/t9-,15-,18+,21+/m0/s1.

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

4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(methanesulfonamido)pyridine-2-carboxamide is sourced from PubChem (CID 177218046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).