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

C26H20F3N3O4S2 — CID 90298819

IUPAC1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(C#Cc2sc3cc(C4(C(=O)O)CC4)sc3c2C(F)(F)F)cnn1C)c1ccccc1
InChIInChI=1S/C26H20F3N3O4S2/c1-14(15-6-4-3-5-7-15)36-24(35)31-22-16(13-30-32(22)2)8-9-17-20(26(27,28)29)21-18(37-17)12-19(38-21)25(10-11-25)23(33)34/h3-7,12-14H,10-11H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1
InChIKeyUTAGOMVLWKNAGP-CQSZACIVSA-N
MW559.59 g/mol
LogP6.54
Rot. Bonds5

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

1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298819) has the molecular formula C26H20F3N3O4S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid
PubChem CID90298819
Molecular FormulaC26H20F3N3O4S2
Molecular Weight559.59 g/mol
Exact Mass559.08
IUPAC Name1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(C#Cc2sc3cc(C4(C(=O)O)CC4)sc3c2C(F)(F)F)cnn1C)c1ccccc1
InChIInChI=1S/C26H20F3N3O4S2/c1-14(15-6-4-3-5-7-15)36-24(35)31-22-16(13-30-32(22)2)8-9-17-20(26(27,28)29)21-18(37-17)12-19(38-21)25(10-11-25)23(33)34/h3-7,12-14H,10-11H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1
InChIKeyUTAGOMVLWKNAGP-CQSZACIVSA-N
XLogP6.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid (CID 90298819) is 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(C#Cc2sc3cc(C4(C(=O)O)CC4)sc3c2C(F)(F)F)cnn1C)c1ccccc1.
What is the InChIKey of 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is UTAGOMVLWKNAGP-CQSZACIVSA-N. The full InChI is InChI=1S/C26H20F3N3O4S2/c1-14(15-6-4-3-5-7-15)36-24(35)31-22-16(13-30-32(22)2)8-9-17-20(26(27,28)29)21-18(37-17)12-19(38-21)25(10-11-25)23(33)34/h3-7,12-14H,10-11H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1.
What are the key properties of 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid?
1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 559.59 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]-6-(trifluoromethyl)thieno[3,2-b]thiophen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).