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

C26H29F5N4O5 — CID 122514784

IUPACethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
InChIInChI=1S/C26H29F5N4O5/c1-6-39-23(37)16-7-15(11-33-21(16)26(29,30)31)19-8-14(18(28)12-32-19)10-34-22(36)20-9-17(27)13(2)35(20)24(38)40-25(3,4)5/h7-8,11-13,17,20H,6,9-10H2,1-5H3,(H,34,36)/t13-,17+,20-/m0/s1
InChIKeyIWFDUSZDSJYZTH-ZLXGRDSLSA-N
MW572.53 g/mol
LogP4.83
Rot. Bonds6

About ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-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,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 122514784) has the molecular formula C26H29F5N4O5 and a molecular weight of 572.53 g/mol. Its IUPAC name is ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID122514784
Molecular FormulaC26H29F5N4O5
Molecular Weight572.53 g/mol
Exact Mass572.21
IUPAC Nameethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
InChIInChI=1S/C26H29F5N4O5/c1-6-39-23(37)16-7-15(11-33-21(16)26(29,30)31)19-8-14(18(28)12-32-19)10-34-22(36)20-9-17(27)13(2)35(20)24(38)40-25(3,4)5/h7-8,11-13,17,20H,6,9-10H2,1-5H3,(H,34,36)/t13-,17+,20-/m0/s1
InChIKeyIWFDUSZDSJYZTH-ZLXGRDSLSA-N
XLogP4.83
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-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,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 122514784) is ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-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,4R,5S)-4-fluoro-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,4R,5S)-4-fluoro-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]3C[C@@H](F)[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,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IWFDUSZDSJYZTH-ZLXGRDSLSA-N. The full InChI is InChI=1S/C26H29F5N4O5/c1-6-39-23(37)16-7-15(11-33-21(16)26(29,30)31)19-8-14(18(28)12-32-19)10-34-22(36)20-9-17(27)13(2)35(20)24(38)40-25(3,4)5/h7-8,11-13,17,20H,6,9-10H2,1-5H3,(H,34,36)/t13-,17+,20-/m0/s1.
What are the key properties of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-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,4R,5S)-4-fluoro-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 572.53 g/mol, XLogP of 4.83, 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,4R,5S)-4-fluoro-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 122514784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).