2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

C27H22FN3O4S2 — CID 90298589

IUPAC2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4F)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C27H22FN3O4S2/c1-15(17-6-4-3-5-7-17)35-27(34)30-26-19(14-29-31(26)2)22-13-24-23(37-22)12-21(36-24)18-9-8-16(10-20(18)28)11-25(32)33/h3-10,12-15H,11H2,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1
InChIKeyAXIZNGNOQMXWSB-OAHLLOKOSA-N
MW535.62 g/mol
LogP7.11
Rot. Bonds7

About 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 90298589) has the molecular formula C27H22FN3O4S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
PubChem CID90298589
Molecular FormulaC27H22FN3O4S2
Molecular Weight535.62 g/mol
Exact Mass535.10
IUPAC Name2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4F)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C27H22FN3O4S2/c1-15(17-6-4-3-5-7-17)35-27(34)30-26-19(14-29-31(26)2)22-13-24-23(37-22)12-21(36-24)18-9-8-16(10-20(18)28)11-25(32)33/h3-10,12-15H,11H2,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1
InChIKeyAXIZNGNOQMXWSB-OAHLLOKOSA-N
XLogP7.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{4-[1-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-acetic acid
CID 71453961
2-[2-Fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819503
2-[2-fluoro-4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70856251
2,2-difluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70856254
2,2-Difluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 71472090
1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 77106480
1-[4-Fluoro-2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 85468817
1-[2-[2-[5-[1-(2-Chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]ethynyl]-4-fluorothieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 85468880
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298264
2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 90298401
2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 90298404

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 90298589) is 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4F)cc3s2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is AXIZNGNOQMXWSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22FN3O4S2/c1-15(17-6-4-3-5-7-17)35-27(34)30-26-19(14-29-31(26)2)22-13-24-23(37-22)12-21(36-24)18-9-8-16(10-20(18)28)11-25(32)33/h3-10,12-15H,11H2,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 535.62 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 90298589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).