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

C30H24F3N3O4S2 — CID 90298486

IUPAC1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c(C(F)(F)F)c4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C30H24F3N3O4S2/c1-16(17-6-4-3-5-7-17)40-28(39)35-26-19(15-34-36(26)2)23-14-25-24(42-23)13-22(41-25)18-8-9-20(21(12-18)30(31,32)33)29(10-11-29)27(37)38/h3-9,12-16H,10-11H2,1-2H3,(H,35,39)(H,37,38)/t16-/m1/s1
InChIKeyLJJSRKNISIQGBN-MRXNPFEDSA-N
MW611.67 g/mol
LogP8.48
Rot. Bonds7

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

1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90298486) has the molecular formula C30H24F3N3O4S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID90298486
Molecular FormulaC30H24F3N3O4S2
Molecular Weight611.67 g/mol
Exact Mass611.12
IUPAC Name1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c(C(F)(F)F)c4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C30H24F3N3O4S2/c1-16(17-6-4-3-5-7-17)40-28(39)35-26-19(15-34-36(26)2)23-14-25-24(42-23)13-22(41-25)18-8-9-20(21(12-18)30(31,32)33)29(10-11-29)27(37)38/h3-9,12-16H,10-11H2,1-2H3,(H,35,39)(H,37,38)/t16-/m1/s1
InChIKeyLJJSRKNISIQGBN-MRXNPFEDSA-N
XLogP8.48
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 90298486) is 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c(C(F)(F)F)c4)cc3s2)cnn1C)c1ccccc1.
What is the InChIKey of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LJJSRKNISIQGBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H24F3N3O4S2/c1-16(17-6-4-3-5-7-17)40-28(39)35-26-19(15-34-36(26)2)23-14-25-24(42-23)13-22(41-25)18-8-9-20(21(12-18)30(31,32)33)29(10-11-29)27(37)38/h3-9,12-16H,10-11H2,1-2H3,(H,35,39)(H,37,38)/t16-/m1/s1.
What are the key properties of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 611.67 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).