1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C24H17F3N2O2S — CID 71266864

About 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266864) has the molecular formula C24H17F3N2O2S and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266864
• Molecular Formula: C24H17F3N2O2S
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.10
• IUPAC Name: 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C24H17F3N2O2S/c25-24(26,27)17-11-18-19(28)20(32-21(18)29-12-17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)23(9-10-23)22(30)31/h1-8,11-12H,9-10,28H2,(H,30,31)
• InChIKey: WBYBWXXAOJOISD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266864) is 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncc(C(F)(F)F)cc12.

What is the InChIKey of 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is WBYBWXXAOJOISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2S/c25-24(26,27)17-11-18-19(28)20(32-21(18)29-12-17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)23(9-10-23)22(30)31/h1-8,11-12H,9-10,28H2,(H,30,31).

What are the key properties of 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 454.47 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-amino-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).