1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone

C31H29ClFN3O4S — CID 170095133

IUPAC1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone
SMILESCC(=O)c1cc2nc(CN3CC=C(c4cccc5c4O[C@](C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2s1
InChIInChI=1S/C31H29ClFN3O4S/c1-18(37)27-15-25-30(41-27)36(16-21-10-13-38-21)28(34-25)17-35-11-8-19(9-12-35)22-4-3-5-26-29(22)40-31(2,39-26)23-7-6-20(32)14-24(23)33/h3-8,14-15,21H,9-13,16-17H2,1-2H3/t21-,31+/m0/s1
InChIKeyBUYZZVDHVVFDET-JCOAXYOVSA-N
MW594.11 g/mol
LogP6.82
Rot. Bonds7

About 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone

1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone (PubChem CID 170095133) has the molecular formula C31H29ClFN3O4S and a molecular weight of 594.11 g/mol. Its IUPAC name is 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone
PubChem CID170095133
Molecular FormulaC31H29ClFN3O4S
Molecular Weight594.11 g/mol
Exact Mass593.16
IUPAC Name1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone
SMILESCC(=O)c1cc2nc(CN3CC=C(c4cccc5c4O[C@](C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2s1
InChIInChI=1S/C31H29ClFN3O4S/c1-18(37)27-15-25-30(41-27)36(16-21-10-13-38-21)28(34-25)17-35-11-8-19(9-12-35)22-4-3-5-26-29(22)40-31(2,39-26)23-7-6-20(32)14-24(23)33/h3-8,14-15,21H,9-13,16-17H2,1-2H3/t21-,31+/m0/s1
InChIKeyBUYZZVDHVVFDET-JCOAXYOVSA-N
XLogP6.82
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854860
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155627008
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 175941408
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854883
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854878
5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
CID 168854841
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methylthieno[2,3-d]imidazole-5-carboxylic acid
CID 170096082
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole
CID 168854895
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189314
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166935225

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone (CID 170095133) is 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone is CC(=O)c1cc2nc(CN3CC=C(c4cccc5c4O[C@](C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2s1.
What is the InChIKey of 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone?
The InChIKey is BUYZZVDHVVFDET-JCOAXYOVSA-N. The full InChI is InChI=1S/C31H29ClFN3O4S/c1-18(37)27-15-25-30(41-27)36(16-21-10-13-38-21)28(34-25)17-35-11-8-19(9-12-35)22-4-3-5-26-29(22)40-31(2,39-26)23-7-6-20(32)14-24(23)33/h3-8,14-15,21H,9-13,16-17H2,1-2H3/t21-,31+/m0/s1.
What are the key properties of 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone?
1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone has a molecular weight of 594.11 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazol-5-yl]ethanone is sourced from PubChem (CID 170095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).