methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H32F2N6O4 — CID 175861076

IUPACmethyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)[C@@H]3CC[C@H]31)n2C[C@@H]1CCO1
InChIInChI=1S/C33H32F2N6O4/c1-43-33(42)23-14-29-26(15-25(23)35)37-31(41(29)17-22-9-12-44-22)18-39-10-11-40(28-8-7-27(28)39)30-3-2-4-32(38-30)45-19-21-6-5-20(16-36)13-24(21)34/h2-6,13-15,22,27-28H,7-12,17-19H2,1H3/t22-,27+,28+/m0/s1
InChIKeySOJWKTGDQFDENP-XDAJTCOGSA-N
MW614.65 g/mol
LogP4.59
Rot. Bonds9

About methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175861076) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID175861076
Molecular FormulaC33H32F2N6O4
Molecular Weight614.65 g/mol
Exact Mass614.25
IUPAC Namemethyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)[C@@H]3CC[C@H]31)n2C[C@@H]1CCO1
InChIInChI=1S/C33H32F2N6O4/c1-43-33(42)23-14-29-26(15-25(23)35)37-31(41(29)17-22-9-12-44-22)18-39-10-11-40(28-8-7-27(28)39)30-3-2-4-32(38-30)45-19-21-6-5-20(16-36)13-24(21)34/h2-6,13-15,22,27-28H,7-12,17-19H2,1H3/t22-,27+,28+/m0/s1
InChIKeySOJWKTGDQFDENP-XDAJTCOGSA-N
XLogP4.59
TPSA105.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175861074
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 160870017
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164579408
ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 178135469
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522697
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171475197
2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide
CID 178135862
methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 172514185
methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737515
2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 178135510
methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167438482
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175640009

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175861076) is methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1F)nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)[C@@H]3CC[C@H]31)n2C[C@@H]1CCO1.
What is the InChIKey of methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is SOJWKTGDQFDENP-XDAJTCOGSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-43-33(42)23-14-29-26(15-25(23)35)37-31(41(29)17-22-9-12-44-22)18-39-10-11-40(28-8-7-27(28)39)30-3-2-4-32(38-30)45-19-21-6-5-20(16-36)13-24(21)34/h2-6,13-15,22,27-28H,7-12,17-19H2,1H3/t22-,27+,28+/m0/s1.
What are the key properties of methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 614.65 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,6R)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175861076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).