ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

C26H30F4N4O5 — CID 145136457

About ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 145136457) has the molecular formula C26H30F4N4O5 and a molecular weight of 554.54 g/mol. Its IUPAC name is ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 145136457
• Molecular Formula: C26H30F4N4O5
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.22
• IUPAC Name: ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cc(CNC(=O)[C@@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
• InChI: InChI=1S/C26H30F4N4O5/c1-6-38-23(36)17-9-16(12-32-21(17)26(28,29)30)19-10-15(18(27)13-31-19)11-33-22(35)20-8-7-14(2)34(20)24(37)39-25(3,4)5/h9-10,12-14,20H,6-8,11H2,1-5H3,(H,33,35)/t14-,20-/m0/s1
• InChIKey: GVHPQGCTQPXJOJ-XOBRGWDASA-N
• XLogP: 4.88
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 145136457) is ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cc(CNC(=O)[C@@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.

What is the InChIKey of ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is GVHPQGCTQPXJOJ-XOBRGWDASA-N. The full InChI is InChI=1S/C26H30F4N4O5/c1-6-38-23(36)17-9-16(12-32-21(17)26(28,29)30)19-10-15(18(27)13-31-19)11-33-22(35)20-8-7-14(2)34(20)24(37)39-25(3,4)5/h9-10,12-14,20H,6-8,11H2,1-5H3,(H,33,35)/t14-,20-/m0/s1.

What are the key properties of ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 554.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-fluoro-4-[[[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 145136457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).