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

C28H23FN4O4S — CID 170096082

IUPAC2-[[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
SMILESCn1c(CN2CC=C(c3cccc4c3O[C@@](C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(C(=O)O)sc21
InChIInChI=1S/C28H23FN4O4S/c1-28(19-7-6-16(14-30)12-20(19)29)36-22-5-3-4-18(25(22)37-28)17-8-10-33(11-9-17)15-24-31-21-13-23(27(34)35)38-26(21)32(24)2/h3-8,12-13H,9-11,15H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyAUVGVCMOKVTCMG-NDEPHWFRSA-N
MW530.58 g/mol
LogP5.28
Rot. Bonds5

About 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

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 (PubChem CID 170096082) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170096082
Molecular FormulaC28H23FN4O4S
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC Name2-[[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
SMILESCn1c(CN2CC=C(c3cccc4c3O[C@@](C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(C(=O)O)sc21
InChIInChI=1S/C28H23FN4O4S/c1-28(19-7-6-16(14-30)12-20(19)29)36-22-5-3-4-18(25(22)37-28)17-8-10-33(11-9-17)15-24-31-21-13-23(27(34)35)38-26(21)32(24)2/h3-8,12-13H,9-11,15H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyAUVGVCMOKVTCMG-NDEPHWFRSA-N
XLogP5.28
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 170095123
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-(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-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760689
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CN2CC=C(c3cccc4c3O[C@@](C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(C(=O)O)sc21.
What is the InChIKey of 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?
The InChIKey is AUVGVCMOKVTCMG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-28(19-7-6-16(14-30)12-20(19)29)36-22-5-3-4-18(25(22)37-28)17-8-10-33(11-9-17)15-24-31-21-13-23(27(34)35)38-26(21)32(24)2/h3-8,12-13H,9-11,15H2,1-2H3,(H,34,35)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170096082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).