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

C29H23F2N3O4S2 — CID 90298707

IUPAC1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C29H23F2N3O4S2/c1-15(16-6-4-3-5-7-16)38-28(37)33-26-19(14-32-34(26)2)17-10-21(31)18(11-20(17)30)22-12-23-24(39-22)13-25(40-23)29(8-9-29)27(35)36/h3-7,10-15H,8-9H2,1-2H3,(H,33,37)(H,35,36)/t15-/m1/s1
InChIKeyDTSYXOSJVDNBDF-OAHLLOKOSA-N
MW579.65 g/mol
LogP7.73
Rot. Bonds7

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

1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298707) has the molecular formula C29H23F2N3O4S2 and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID90298707
Molecular FormulaC29H23F2N3O4S2
Molecular Weight579.65 g/mol
Exact Mass579.11
IUPAC Name1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C29H23F2N3O4S2/c1-15(16-6-4-3-5-7-16)38-28(37)33-26-19(14-32-34(26)2)17-10-21(31)18(11-20(17)30)22-12-23-24(39-22)13-25(40-23)29(8-9-29)27(35)36/h3-7,10-15H,8-9H2,1-2H3,(H,33,37)(H,35,36)/t15-/m1/s1
InChIKeyDTSYXOSJVDNBDF-OAHLLOKOSA-N
XLogP7.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 66553162
CID 66553162
CID 71452130
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CID 71452131
CID 71452131
CID 71462858
CID 71462858
CID 70819422
CID 70819422
CID 70856253
CID 70856253
CID 70856255
CID 70856255
CID 70856535
CID 70856535
CID 71264564
CID 71264564
CID 71264565
CID 71264565
CID 71264636
CID 71264636
CID 71264663
CID 71264663

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298707) is 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)cnn1C)c1ccccc1.
What is the InChIKey of 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DTSYXOSJVDNBDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H23F2N3O4S2/c1-15(16-6-4-3-5-7-16)38-28(37)33-26-19(14-32-34(26)2)17-10-21(31)18(11-20(17)30)22-12-23-24(39-22)13-25(40-23)29(8-9-29)27(35)36/h3-7,10-15H,8-9H2,1-2H3,(H,33,37)(H,35,36)/t15-/m1/s1.
What are the key properties of 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).