2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C61H60Cl2F2N6O8 — CID 167547278

IUPAC2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H31ClFN3O4.C30H29ClFN3O4/c1-38-31(37)22-5-7-27-28(14-22)36(17-25-10-12-39-25)30(34-27)18-35-11-9-23(16-35)21-4-2-3-20(13-21)19-40-29-8-6-24(32)15-26(29)33;31-23-5-7-28(25(32)14-23)39-18-19-2-1-3-20(12-19)22-8-10-34(15-22)17-29-33-26-6-4-21(30(36)37)13-27(26)35(29)16-24-9-11-38-24/h2-8,13-15,23,25H,9-12,16-19H2,1H3;1-7,12-14,22,24H,8-11,15-18H2,(H,36,37)/t23-,25+;22-,24+/m11/s1
InChIKeyBYHSBSUXNBXNNW-MZINYKPFSA-N
MW1114.09 g/mol
LogP11.86
Rot. Bonds18

About 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167547278) has the molecular formula C61H60Cl2F2N6O8 and a molecular weight of 1114.09 g/mol. Its IUPAC name is 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID167547278
Molecular FormulaC61H60Cl2F2N6O8
Molecular Weight1114.09 g/mol
Exact Mass1112.38
IUPAC Name2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H31ClFN3O4.C30H29ClFN3O4/c1-38-31(37)22-5-7-27-28(14-22)36(17-25-10-12-39-25)30(34-27)18-35-11-9-23(16-35)21-4-2-3-20(13-21)19-40-29-8-6-24(32)15-26(29)33;31-23-5-7-28(25(32)14-23)39-18-19-2-1-3-20(12-19)22-8-10-34(15-22)17-29-33-26-6-4-21(30(36)37)13-27(26)35(29)16-24-9-11-38-24/h2-8,13-15,23,25H,9-12,16-19H2,1H3;1-7,12-14,22,24H,8-11,15-18H2,(H,36,37)/t23-,25+;22-,24+/m11/s1
InChIKeyBYHSBSUXNBXNNW-MZINYKPFSA-N
XLogP11.86
TPSA142.64 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.09
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522717
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167686102
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167652505
methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163230886
2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113977
2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167611317
2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166114317
2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 163230755
methyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164601775
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
chloromethyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176665037

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167547278) is 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC[C@@H](c4cccc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is BYHSBSUXNBXNNW-MZINYKPFSA-N. The full InChI is InChI=1S/C31H31ClFN3O4.C30H29ClFN3O4/c1-38-31(37)22-5-7-27-28(14-22)36(17-25-10-12-39-25)30(34-27)18-35-11-9-23(16-35)21-4-2-3-20(13-21)19-40-29-8-6-24(32)15-26(29)33;31-23-5-7-28(25(32)14-23)39-18-19-2-1-3-20(12-19)22-8-10-34(15-22)17-29-33-26-6-4-21(30(36)37)13-27(26)35(29)16-24-9-11-38-24/h2-8,13-15,23,25H,9-12,16-19H2,1H3;1-7,12-14,22,24H,8-11,15-18H2,(H,36,37)/t23-,25+;22-,24+/m11/s1.
What are the key properties of 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1114.09 g/mol, XLogP of 11.86, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167547278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).