4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid

C26H21F3N2O3S — CID 44626390

IUPAC4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1sc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H21F3N2O3S/c1-15-21(23(32)30-25(11-12-25)18-8-4-17(5-9-18)24(33)34)22-20(35-15)10-13-31(22)14-16-2-6-19(7-3-16)26(27,28)29/h2-10,13H,11-12,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyORJVBIZMAVGTIM-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.20
Rot. Bonds6

About 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 44626390) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID44626390
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC Name4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1sc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H21F3N2O3S/c1-15-21(23(32)30-25(11-12-25)18-8-4-17(5-9-18)24(33)34)22-20(35-15)10-13-31(22)14-16-2-6-19(7-3-16)26(27,28)29/h2-10,13H,11-12,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyORJVBIZMAVGTIM-UHFFFAOYSA-N
XLogP6.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 158758183
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 91071588
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
CID 88552390
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
CID 129047494
4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 121286134
sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
CID 24953976

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 44626390) is 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid is Cc1sc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is ORJVBIZMAVGTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-15-21(23(32)30-25(11-12-25)18-8-4-17(5-9-18)24(33)34)22-20(35-15)10-13-31(22)14-16-2-6-19(7-3-16)26(27,28)29/h2-10,13H,11-12,14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 498.53 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 44626390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).