2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C23H21F3N2O3S — CID 162734867

IUPAC2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C23H21F3N2O3S/c24-23(25,26)15-3-1-13(2-4-15)11-28-6-5-18-19(28)17(12-32-18)20(29)27-16-9-22(10-16)7-14(8-22)21(30)31/h1-6,12,14,16H,7-11H2,(H,27,29)(H,30,31)
InChIKeyDPGDOXHUUMHCFZ-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.14
Rot. Bonds5

About 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 162734867) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID162734867
Molecular FormulaC23H21F3N2O3S
Molecular Weight462.49 g/mol
Exact Mass462.12
IUPAC Name2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C23H21F3N2O3S/c24-23(25,26)15-3-1-13(2-4-15)11-28-6-5-18-19(28)17(12-32-18)20(29)27-16-9-22(10-16)7-14(8-22)21(30)31/h1-6,12,14,16H,7-11H2,(H,27,29)(H,30,31)
InChIKeyDPGDOXHUUMHCFZ-UHFFFAOYSA-N
XLogP5.14
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 162734867) is 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is DPGDOXHUUMHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c24-23(25,26)15-3-1-13(2-4-15)11-28-6-5-18-19(28)17(12-32-18)20(29)27-16-9-22(10-16)7-14(8-22)21(30)31/h1-6,12,14,16H,7-11H2,(H,27,29)(H,30,31).
What are the key properties of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 462.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 162734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).