6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

C31H31F2N3O5S — CID 170095226

IUPAC6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
SMILESCc1ccc([C@]2(C)Oc3cccc(C4CCN(Cc5nc6sc(C(=O)O)c(F)c6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
InChIInChI=1S/C31H31F2N3O5S/c1-17-6-7-21(22(32)14-17)31(2)40-23-5-3-4-20(27(23)41-31)18-8-11-35(12-9-18)16-24-34-29-26(25(33)28(42-29)30(37)38)36(24)15-19-10-13-39-19/h3-7,14,18-19H,8-13,15-16H2,1-2H3,(H,37,38)/t19-,31+/m0/s1
InChIKeyQLSXKYWHPOCBCO-QPHCHLROSA-N
MW595.67 g/mol
LogP6.20
Rot. Bonds7

About 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 170095226) has the molecular formula C31H31F2N3O5S and a molecular weight of 595.67 g/mol. Its IUPAC name is 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
PubChem CID170095226
Molecular FormulaC31H31F2N3O5S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
SMILESCc1ccc([C@]2(C)Oc3cccc(C4CCN(Cc5nc6sc(C(=O)O)c(F)c6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
InChIInChI=1S/C31H31F2N3O5S/c1-17-6-7-21(22(32)14-17)31(2)40-23-5-3-4-20(27(23)41-31)18-8-11-35(12-9-18)16-24-34-29-26(25(33)28(42-29)30(37)38)36(24)15-19-10-13-39-19/h3-7,14,18-19H,8-13,15-16H2,1-2H3,(H,37,38)/t19-,31+/m0/s1
InChIKeyQLSXKYWHPOCBCO-QPHCHLROSA-N
XLogP6.20
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid with MolForge

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Related Compounds

6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095206
ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
CID 166074633
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
2-[[4-[(2S)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095225
(Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol
CID 166074588
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 174191293
(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
CID 166074591
2-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
CID 171612389
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
CID 174191294
2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid
CID 166074652
lithium 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-3-hydroxypropanoate
CID 166074582
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
CID 168817332

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?
The IUPAC name of 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 170095226) is 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is Cc1ccc([C@]2(C)Oc3cccc(C4CCN(Cc5nc6sc(C(=O)O)c(F)c6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.
What is the InChIKey of 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?
The InChIKey is QLSXKYWHPOCBCO-QPHCHLROSA-N. The full InChI is InChI=1S/C31H31F2N3O5S/c1-17-6-7-21(22(32)14-17)31(2)40-23-5-3-4-20(27(23)41-31)18-8-11-35(12-9-18)16-24-34-29-26(25(33)28(42-29)30(37)38)36(24)15-19-10-13-39-19/h3-7,14,18-19H,8-13,15-16H2,1-2H3,(H,37,38)/t19-,31+/m0/s1.
What are the key properties of 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?
6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 170095226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).