4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C26H25F3N4O3S — CID 170124376

About 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170124376) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 170124376
• Molecular Formula: C26H25F3N4O3S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.16
• IUPAC Name: 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)n(-c2ccc(Cn3ccc4scc(C(=O)NC5CCC(C(=O)O)CC5)c43)cc2)n1
• InChI: InChI=1S/C26H25F3N4O3S/c1-15-12-22(26(27,28)29)33(31-15)19-8-2-16(3-9-19)13-32-11-10-21-23(32)20(14-37-21)24(34)30-18-6-4-17(5-7-18)25(35)36/h2-3,8-12,14,17-18H,4-7,13H2,1H3,(H,30,34)(H,35,36)
• InChIKey: AYKUXDBKAYYWBG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170124376) is 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C(F)(F)F)n(-c2ccc(Cn3ccc4scc(C(=O)NC5CCC(C(=O)O)CC5)c43)cc2)n1.

What is the InChIKey of 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is AYKUXDBKAYYWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-15-12-22(26(27,28)29)33(31-15)19-8-2-16(3-9-19)13-32-11-10-21-23(32)20(14-37-21)24(34)30-18-6-4-17(5-7-18)25(35)36/h2-3,8-12,14,17-18H,4-7,13H2,1H3,(H,30,34)(H,35,36).

What are the key properties of 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170124376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).