1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H18F3N3O4S2 — CID 90298701

About 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298701) has the molecular formula C25H18F3N3O4S2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298701
• Molecular Formula: C25H18F3N3O4S2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.07
• IUPAC Name: 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1NC(=O)O[C@@H](c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H18F3N3O4S2/c1-31-21(30-23(34)35-20(25(26,27)28)14-5-3-2-4-6-14)15(13-29-31)7-8-16-11-17-18(36-16)12-19(37-17)24(9-10-24)22(32)33/h2-6,11-13,20H,9-10H2,1H3,(H,30,34)(H,32,33)/t20-/m0/s1
• InChIKey: BXWNLONIGSURTR-FQEVSTJZSA-N
• XLogP: 6.06
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298701) is 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1NC(=O)O[C@@H](c1ccccc1)C(F)(F)F.

What is the InChIKey of 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is BXWNLONIGSURTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18F3N3O4S2/c1-31-21(30-23(34)35-20(25(26,27)28)14-5-3-2-4-6-14)15(13-29-31)7-8-16-11-17-18(36-16)12-19(37-17)24(9-10-24)22(32)33/h2-6,11-13,20H,9-10H2,1H3,(H,30,34)(H,32,33)/t20-/m0/s1.

What are the key properties of 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 545.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-methyl-5-[[(1S)-2,2,2-trifluoro-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).