methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H35FN6O4 — CID 162737338

IUPACmethyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4cc(C5CC5)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H35FN6O4/c1-42-33(41)23-6-7-29-30(15-23)39(17-26-10-13-43-26)31(36-29)19-38-11-8-25(9-12-38)40-18-27(22-4-5-22)32(37-40)44-20-24-3-2-21(16-35)14-28(24)34/h2-3,6-7,14-15,18,22,25-26H,4-5,8-13,17,19-20H2,1H3/t26-/m0/s1
InChIKeyZPXKBKKENZENTK-SANMLTNESA-N
MW598.68 g/mol
LogP5.11
Rot. Bonds10

About methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 162737338) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID162737338
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Namemethyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4cc(C5CC5)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H35FN6O4/c1-42-33(41)23-6-7-29-30(15-23)39(17-26-10-13-43-26)31(36-29)19-38-11-8-25(9-12-38)40-18-27(22-4-5-22)32(37-40)44-20-24-3-2-21(16-35)14-28(24)34/h2-3,6-7,14-15,18,22,25-26H,4-5,8-13,17,19-20H2,1H3/t26-/m0/s1
InChIKeyZPXKBKKENZENTK-SANMLTNESA-N
XLogP5.11
TPSA107.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 162737396
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522660
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
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
methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 170764707
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-(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-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 178135620
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
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
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175377109
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 162737338) is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(n4cc(C5CC5)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is ZPXKBKKENZENTK-SANMLTNESA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-42-33(41)23-6-7-29-30(15-23)39(17-26-10-13-43-26)31(36-29)19-38-11-8-25(9-12-38)40-18-27(22-4-5-22)32(37-40)44-20-24-3-2-21(16-35)14-28(24)34/h2-3,6-7,14-15,18,22,25-26H,4-5,8-13,17,19-20H2,1H3/t26-/m0/s1.
What are the key properties of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 162737338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).