4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid

C25H21F3N2O3S — CID 44819446

IUPAC4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid
SMILESCC(C)(NC(=O)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-24(2,17-9-5-16(6-10-17)23(32)33)29-22(31)19-14-34-20-11-12-30(21(19)20)13-15-3-7-18(8-4-15)25(26,27)28/h3-12,14H,13H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyUJJNBFTZWBZHTI-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.13
Rot. Bonds6

About 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid

4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid (PubChem CID 44819446) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid
PubChem CID44819446
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid
SMILESCC(C)(NC(=O)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-24(2,17-9-5-16(6-10-17)23(32)33)29-22(31)19-14-34-20-11-12-30(21(19)20)13-15-3-7-18(8-4-15)25(26,27)28/h3-12,14H,13H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyUJJNBFTZWBZHTI-UHFFFAOYSA-N
XLogP6.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid with MolForge

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Related Compounds

4-[[(6-Thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
CID 54760398
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327
2-[[1-(Thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172786890
6-Cyclohexyl-5-phenyl-4-(3-pyridylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11489446
6-Cyclohexyl-5-phenyl-4-(4-pyridylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774004
6-Cyclohexyl-4-[2-(methylamino)ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774006
6-Cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11204357
6-Cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11489445
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic Acid
CID 11633054
6-Cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031726
4-[[[1-[(2-Phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 44516278
EP4 receptor antagonist 3
CID 44626390

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid?
The IUPAC name of 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid (CID 44819446) is 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid is CC(C)(NC(=O)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid?
The InChIKey is UJJNBFTZWBZHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-24(2,17-9-5-16(6-10-17)23(32)33)29-22(31)19-14-34-20-11-12-30(21(19)20)13-15-3-7-18(8-4-15)25(26,27)28/h3-12,14H,13H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid?
4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid has a molecular weight of 486.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]propan-2-yl]benzoic acid is sourced from PubChem (CID 44819446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).