methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C39H42FN7O7 — CID 168678400

IUPACmethyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H42FN7O7/c1-52-39(51)34-17-28(48)20-47(34)37(49)19-42-38(50)26-7-8-33-32(16-26)43-35(46(33)21-29-11-14-53-29)22-45-12-9-25(10-13-45)31-3-2-4-36(44-31)54-23-27-6-5-24(18-41)15-30(27)40/h2-8,15-16,25,28-29,34,48H,9-14,17,19-23H2,1H3,(H,42,50)/t28-,29-,34-/m0/s1
InChIKeyPKJYSELSGDMMHQ-DMUKBKCISA-N
MW739.81 g/mol
LogP3.05
Rot. Bonds12

About methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 168678400) has the molecular formula C39H42FN7O7 and a molecular weight of 739.81 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID168678400
Molecular FormulaC39H42FN7O7
Molecular Weight739.81 g/mol
Exact Mass739.31
IUPAC Namemethyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H42FN7O7/c1-52-39(51)34-17-28(48)20-47(34)37(49)19-42-38(50)26-7-8-33-32(16-26)43-35(46(33)21-29-11-14-53-29)22-45-12-9-25(10-13-45)31-3-2-4-36(44-31)54-23-27-6-5-24(18-41)15-30(27)40/h2-8,15-16,25,28-29,34,48H,9-14,17,19-23H2,1H3,(H,42,50)/t28-,29-,34-/m0/s1
InChIKeyPKJYSELSGDMMHQ-DMUKBKCISA-N
XLogP3.05
TPSA172.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 168678400) is methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PKJYSELSGDMMHQ-DMUKBKCISA-N. The full InChI is InChI=1S/C39H42FN7O7/c1-52-39(51)34-17-28(48)20-47(34)37(49)19-42-38(50)26-7-8-33-32(16-26)43-35(46(33)21-29-11-14-53-29)22-45-12-9-25(10-13-45)31-3-2-4-36(44-31)54-23-27-6-5-24(18-41)15-30(27)40/h2-8,15-16,25,28-29,34,48H,9-14,17,19-23H2,1H3,(H,42,50)/t28-,29-,34-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 739.81 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 168678400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).