4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C27H20F3N3O4S — CID 71229878

IUPAC4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C27H20F3N3O4S/c1-2-36-20-5-3-4-17(12-20)24-21-13-23(26(34)35)33(22(21)10-11-31-24)14-18-15-38-25(32-18)16-6-8-19(9-7-16)37-27(28,29)30/h3-13,15H,2,14H2,1H3,(H,34,35)
InChIKeyCKXSGMKRELSGNV-UHFFFAOYSA-N
MW539.54 g/mol
LogP6.87
Rot. Bonds8

About 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71229878) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71229878
Molecular FormulaC27H20F3N3O4S
Molecular Weight539.54 g/mol
Exact Mass539.11
IUPAC Name4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C27H20F3N3O4S/c1-2-36-20-5-3-4-17(12-20)24-21-13-23(26(34)35)33(22(21)10-11-31-24)14-18-15-38-25(32-18)16-6-8-19(9-7-16)37-27(28,29)30/h3-13,15H,2,14H2,1H3,(H,34,35)
InChIKeyCKXSGMKRELSGNV-UHFFFAOYSA-N
XLogP6.87
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71229878) is 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is CKXSGMKRELSGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-2-36-20-5-3-4-17(12-20)24-21-13-23(26(34)35)33(22(21)10-11-31-24)14-18-15-38-25(32-18)16-6-8-19(9-7-16)37-27(28,29)30/h3-13,15H,2,14H2,1H3,(H,34,35).
What are the key properties of 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 539.54 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-1-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71229878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).