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

C22H22F5N3O5 — CID 176860312

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

methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 176860312) has the molecular formula C22H22F5N3O5 and a molecular weight of 503.42 g/mol. Its IUPAC name is methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 176860312
• Molecular Formula: C22H22F5N3O5
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OC)c(N)cn1
• InChI: InChI=1S/C22H22F5N3O5/c1-9-15(10-5-6-11(23)16(24)17(10)33-3)18(35-21(9,2)22(25,26)27)19(31)30-13-7-14(20(32)34-4)29-8-12(13)28/h5-9,15,18H,28H2,1-4H3,(H,29,30,31)/t9-,15?,18+,21+/m0/s1
• InChIKey: WBZOBXPCXNKCCR-UEBJTCQRSA-N
• XLogP: 3.82
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 176860312) is methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OC)c(N)cn1.

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

The InChIKey is WBZOBXPCXNKCCR-UEBJTCQRSA-N. The full InChI is InChI=1S/C22H22F5N3O5/c1-9-15(10-5-6-11(23)16(24)17(10)33-3)18(35-21(9,2)22(25,26)27)19(31)30-13-7-14(20(32)34-4)29-8-12(13)28/h5-9,15,18H,28H2,1-4H3,(H,29,30,31)/t9-,15?,18+,21+/m0/s1.

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

methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 503.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 176860312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).