methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate

C38H38ClF3N6O6 — CID 168678422

IUPACmethyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H38ClF3N6O6/c1-52-37(51)32-17-38(41,42)22-48(32)35(49)18-43-36(50)24-6-8-31-30(15-24)44-33(47(31)19-27-11-14-53-27)20-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-21-25-5-7-26(39)16-28(25)40/h2-9,15-16,27,32H,10-14,17-22H2,1H3,(H,43,50)/t27-,32-/m0/s1
InChIKeyXOSZBALUXBZOPH-UCGGBYDDSA-N
MW767.21 g/mol
LogP5.02
Rot. Bonds12

About methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 168678422) has the molecular formula C38H38ClF3N6O6 and a molecular weight of 767.21 g/mol. Its IUPAC name is methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID168678422
Molecular FormulaC38H38ClF3N6O6
Molecular Weight767.21 g/mol
Exact Mass766.25
IUPAC Namemethyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H38ClF3N6O6/c1-52-37(51)32-17-38(41,42)22-48(32)35(49)18-43-36(50)24-6-8-31-30(15-24)44-33(47(31)19-27-11-14-53-27)20-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-21-25-5-7-26(39)16-28(25)40/h2-9,15-16,27,32H,10-14,17-22H2,1H3,(H,43,50)/t27-,32-/m0/s1
InChIKeyXOSZBALUXBZOPH-UCGGBYDDSA-N
XLogP5.02
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate (CID 168678422) is methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is XOSZBALUXBZOPH-UCGGBYDDSA-N. The full InChI is InChI=1S/C38H38ClF3N6O6/c1-52-37(51)32-17-38(41,42)22-48(32)35(49)18-43-36(50)24-6-8-31-30(15-24)44-33(47(31)19-27-11-14-53-27)20-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-21-25-5-7-26(39)16-28(25)40/h2-9,15-16,27,32H,10-14,17-22H2,1H3,(H,43,50)/t27-,32-/m0/s1.
What are the key properties of methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 767.21 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[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]acetyl]-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 168678422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).