2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H29ClFN3O5 — CID 177129236

IUPAC2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CC=C(c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H29ClFN3O5/c34-25-7-5-22(31-24(25)12-14-42-31)18-43-32-26(35)8-10-27(37-32)20-3-1-19(2-4-20)15-30-36-28-9-6-21(33(39)40)16-29(28)38(30)17-23-11-13-41-23/h3,5-10,12,14,16,19,23H,1-2,4,11,13,15,17-18H2,(H,39,40)/t19?,23-/m0/s1
InChIKeyKDUJHHBFBIAEAH-BVHINDKJSA-N
MW602.06 g/mol
LogP7.46
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 177129236) has the molecular formula C33H29ClFN3O5 and a molecular weight of 602.06 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID177129236
Molecular FormulaC33H29ClFN3O5
Molecular Weight602.06 g/mol
Exact Mass601.18
IUPAC Name2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CC=C(c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H29ClFN3O5/c34-25-7-5-22(31-24(25)12-14-42-31)18-43-32-26(35)8-10-27(37-32)20-3-1-19(2-4-20)15-30-36-28-9-6-21(33(39)40)16-29(28)38(30)17-23-11-13-41-23/h3,5-10,12,14,16,19,23H,1-2,4,11,13,15,17-18H2,(H,39,40)/t19?,23-/m0/s1
InChIKeyKDUJHHBFBIAEAH-BVHINDKJSA-N
XLogP7.46
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129293
methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 169178257
methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 169178301
2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129242
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175482117
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715718
2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174242155
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090420
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)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 169026146
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 177129236) is 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CC3CC=C(c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is KDUJHHBFBIAEAH-BVHINDKJSA-N. The full InChI is InChI=1S/C33H29ClFN3O5/c34-25-7-5-22(31-24(25)12-14-42-31)18-43-32-26(35)8-10-27(37-32)20-3-1-19(2-4-20)15-30-36-28-9-6-21(33(39)40)16-29(28)38(30)17-23-11-13-41-23/h3,5-10,12,14,16,19,23H,1-2,4,11,13,15,17-18H2,(H,39,40)/t19?,23-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 602.06 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177129236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).