methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C33H32ClFN4O5 — CID 170972822

IUPACmethyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4ccccc4OCc4ccc(Cl)c5cc(F)oc45)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C33H32ClFN4O5/c1-41-33(40)27-9-8-26-32(37-27)39(17-22-12-15-42-22)30(36-26)18-38-13-10-20(11-14-38)23-4-2-3-5-28(23)43-19-21-6-7-25(34)24-16-29(35)44-31(21)24/h2-9,16,20,22H,10-15,17-19H2,1H3/t22-/m0/s1
InChIKeyHDKFLQNARRASAI-QFIPXVFZSA-N
MW619.09 g/mol
LogP6.50
Rot. Bonds9

About methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 170972822) has the molecular formula C33H32ClFN4O5 and a molecular weight of 619.09 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID170972822
Molecular FormulaC33H32ClFN4O5
Molecular Weight619.09 g/mol
Exact Mass618.20
IUPAC Namemethyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4ccccc4OCc4ccc(Cl)c5cc(F)oc45)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C33H32ClFN4O5/c1-41-33(40)27-9-8-26-32(37-27)39(17-22-12-15-42-22)30(36-26)18-38-13-10-20(11-14-38)23-4-2-3-5-28(23)43-19-21-6-7-25(34)24-16-29(35)44-31(21)24/h2-9,16,20,22H,10-15,17-19H2,1H3/t22-/m0/s1
InChIKeyHDKFLQNARRASAI-QFIPXVFZSA-N
XLogP6.50
TPSA91.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.09
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 170972913
methyl 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 171569339
methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 162352374
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297
2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170972926
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388808
methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 170003388
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170090906
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 176637717
2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388707
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451461
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155612931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 170972822) is methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4ccccc4OCc4ccc(Cl)c5cc(F)oc45)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is HDKFLQNARRASAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H32ClFN4O5/c1-41-33(40)27-9-8-26-32(37-27)39(17-22-12-15-42-22)30(36-26)18-38-13-10-20(11-14-38)23-4-2-3-5-28(23)43-19-21-6-7-25(34)24-16-29(35)44-31(21)24/h2-9,16,20,22H,10-15,17-19H2,1H3/t22-/m0/s1.
What are the key properties of methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 619.09 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 170972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).