2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C36H34ClFN8O2 — CID 168678745

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1cc(-c2cn(-c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cn2)n[nH]1
InChIInChI=1S/C36H34ClFN8O2/c1-23-15-31(43-42-23)33-19-45(22-39-33)27-7-8-34-32(17-27)40-35(46(34)18-28-11-14-47-28)20-44-12-9-24(10-13-44)30-3-2-4-36(41-30)48-21-25-5-6-26(37)16-29(25)38/h2-9,15-17,19,22,28H,10-14,18,20-21H2,1H3,(H,42,43)/t28-/m0/s1
InChIKeyXYMZXGQFKCSZTL-NDEPHWFRSA-N
MW665.17 g/mol
LogP6.77
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 168678745) has the molecular formula C36H34ClFN8O2 and a molecular weight of 665.17 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
PubChem CID168678745
Molecular FormulaC36H34ClFN8O2
Molecular Weight665.17 g/mol
Exact Mass664.25
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1cc(-c2cn(-c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cn2)n[nH]1
InChIInChI=1S/C36H34ClFN8O2/c1-23-15-31(43-42-23)33-19-45(22-39-33)27-7-8-34-32(17-27)40-35(46(34)18-28-11-14-47-28)20-44-12-9-24(10-13-44)30-3-2-4-36(41-30)48-21-25-5-6-26(37)16-29(25)38/h2-9,15-17,19,22,28H,10-14,18,20-21H2,1H3,(H,42,43)/t28-/m0/s1
InChIKeyXYMZXGQFKCSZTL-NDEPHWFRSA-N
XLogP6.77
TPSA98.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 168678745) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Cc1cc(-c2cn(-c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cn2)n[nH]1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is XYMZXGQFKCSZTL-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H34ClFN8O2/c1-23-15-31(43-42-23)33-19-45(22-39-33)27-7-8-34-32(17-27)40-35(46(34)18-28-11-14-47-28)20-44-12-9-24(10-13-44)30-3-2-4-36(41-30)48-21-25-5-6-26(37)16-29(25)38/h2-9,15-17,19,22,28H,10-14,18,20-21H2,1H3,(H,42,43)/t28-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 665.17 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[4-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 168678745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).