methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate

C39H40ClF3N6O6 — CID 168678424

IUPACmethyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H40ClF3N6O6/c1-23(37(51)49-22-39(42,43)18-33(49)38(52)53-2)44-36(50)25-7-9-32-31(16-25)45-34(48(32)19-28-12-15-54-28)20-47-13-10-24(11-14-47)30-4-3-5-35(46-30)55-21-26-6-8-27(40)17-29(26)41/h3-10,16-17,23,28,33H,11-15,18-22H2,1-2H3,(H,44,50)/t23-,28-,33-/m0/s1
InChIKeyURTCRIFUBKMKNZ-VMCZBESYSA-N
MW781.23 g/mol
LogP5.41
Rot. Bonds12

About methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 168678424) has the molecular formula C39H40ClF3N6O6 and a molecular weight of 781.23 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID168678424
Molecular FormulaC39H40ClF3N6O6
Molecular Weight781.23 g/mol
Exact Mass780.26
IUPAC Namemethyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H40ClF3N6O6/c1-23(37(51)49-22-39(42,43)18-33(49)38(52)53-2)44-36(50)25-7-9-32-31(16-25)45-34(48(32)19-28-12-15-54-28)20-47-13-10-24(11-14-47)30-4-3-5-35(46-30)55-21-26-6-8-27(40)17-29(26)41/h3-10,16-17,23,28,33H,11-15,18-22H2,1-2H3,(H,44,50)/t23-,28-,33-/m0/s1
InChIKeyURTCRIFUBKMKNZ-VMCZBESYSA-N
XLogP5.41
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.23
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate (CID 168678424) is methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is URTCRIFUBKMKNZ-VMCZBESYSA-N. The full InChI is InChI=1S/C39H40ClF3N6O6/c1-23(37(51)49-22-39(42,43)18-33(49)38(52)53-2)44-36(50)25-7-9-32-31(16-25)45-34(48(32)19-28-12-15-54-28)20-47-13-10-24(11-14-47)30-4-3-5-35(46-30)55-21-26-6-8-27(40)17-29(26)41/h3-10,16-17,23,28,33H,11-15,18-22H2,1-2H3,(H,44,50)/t23-,28-,33-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 781.23 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 168678424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).