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

C30H26FN3O4S2 — CID 90298462

IUPAC1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C30H26FN3O4S2/c1-16-11-21(30(9-10-30)28(35)36)22(31)12-19(16)23-13-25-26(39-23)14-24(40-25)20-15-32-34(3)27(20)33-29(37)38-17(2)18-7-5-4-6-8-18/h4-8,11-15,17H,9-10H2,1-3H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyJMDLNOYFFGJOPF-QGZVFWFLSA-N
MW575.69 g/mol
LogP7.90
Rot. Bonds7

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

1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90298462) has the molecular formula C30H26FN3O4S2 and a molecular weight of 575.69 g/mol. Its IUPAC name is 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90298462
Molecular FormulaC30H26FN3O4S2
Molecular Weight575.69 g/mol
Exact Mass575.13
IUPAC Name1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C30H26FN3O4S2/c1-16-11-21(30(9-10-30)28(35)36)22(31)12-19(16)23-13-25-26(39-23)14-24(40-25)20-15-32-34(3)27(20)33-29(37)38-17(2)18-7-5-4-6-8-18/h4-8,11-15,17H,9-10H2,1-3H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyJMDLNOYFFGJOPF-QGZVFWFLSA-N
XLogP7.90
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-fluoro-5-methyl-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 90298462) is 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CC2)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1.
What is the InChIKey of 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JMDLNOYFFGJOPF-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H26FN3O4S2/c1-16-11-21(30(9-10-30)28(35)36)22(31)12-19(16)23-13-25-26(39-23)14-24(40-25)20-15-32-34(3)27(20)33-29(37)38-17(2)18-7-5-4-6-8-18/h4-8,11-15,17H,9-10H2,1-3H3,(H,33,37)(H,35,36)/t17-/m1/s1.
What are the key properties of 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 575.69 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).