2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H25F3N4O3S — CID 163282157

About 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282157) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 163282157
• Molecular Formula: C27H25F3N4O3S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)n(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1
• InChI: InChI=1S/C27H25F3N4O3S/c1-15-8-22(27(28,29)30)34(32-15)19-4-2-16(3-5-19)13-33-7-6-21-23(33)20(14-38-21)24(35)31-18-11-26(12-18)9-17(10-26)25(36)37/h2-8,14,17-18H,9-13H2,1H3,(H,31,35)(H,36,37)
• InChIKey: NMUHMMDFUQPHBE-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282157) is 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]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-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1cc(C(F)(F)F)n(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1.

What is the InChIKey of 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is NMUHMMDFUQPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-15-8-22(27(28,29)30)34(32-15)19-4-2-16(3-5-19)13-33-7-6-21-23(33)20(14-38-21)24(35)31-18-11-26(12-18)9-17(10-26)25(36)37/h2-8,14,17-18H,9-13H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 542.58 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 2-[[4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).