1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H16F5N3O4S2 — CID 90298700

About 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298700) has the molecular formula C25H16F5N3O4S2 and a molecular weight of 581.54 g/mol. Its IUPAC name is 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]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-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298700
• Molecular Formula: C25H16F5N3O4S2
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.05
• IUPAC Name: 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H16F5N3O4S2/c1-10(16-17(26)19(28)21(30)20(29)18(16)27)37-24(36)32-22-11(9-31-33(22)2)3-4-12-7-13-14(38-12)8-15(39-13)25(5-6-25)23(34)35/h7-10H,5-6H2,1-2H3,(H,32,36)(H,34,35)/t10-/m1/s1
• InChIKey: MAUQQOAFAUMCGD-SNVBAGLBSA-N
• XLogP: 6.22
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]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-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298700) is 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]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-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]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-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)cnn1C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is MAUQQOAFAUMCGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C25H16F5N3O4S2/c1-10(16-17(26)19(28)21(30)20(29)18(16)27)37-24(36)32-22-11(9-31-33(22)2)3-4-12-7-13-14(38-12)8-15(39-13)25(5-6-25)23(34)35/h7-10H,5-6H2,1-2H3,(H,32,36)(H,34,35)/t10-/m1/s1.

What are the key properties of 1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[1-methyl-5-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 581.54 g/mol, XLogP of 6.22, 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-[[(1R)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).