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

C28H22F2N4O4S2 — CID 90298614

IUPAC1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3nc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)32-23-18(13-31-34(23)2)16-10-20(30)17(11-19(16)29)24-33-25-21(39-24)12-22(40-25)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,32,37)(H,35,36)/t14-/m1/s1
InChIKeyLHJOAIZTYAGSAJ-CQSZACIVSA-N
MW580.64 g/mol
LogP7.13
Rot. Bonds7

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

1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298614) has the molecular formula C28H22F2N4O4S2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID90298614
Molecular FormulaC28H22F2N4O4S2
Molecular Weight580.64 g/mol
Exact Mass580.11
IUPAC Name1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3nc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)32-23-18(13-31-34(23)2)16-10-20(30)17(11-19(16)29)24-33-25-21(39-24)12-22(40-25)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,32,37)(H,35,36)/t14-/m1/s1
InChIKeyLHJOAIZTYAGSAJ-CQSZACIVSA-N
XLogP7.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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[2,3-d][1,3]thiazol-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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 90298614) is 1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-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[2,3-d][1,3]thiazol-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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3nc4sc(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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is LHJOAIZTYAGSAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)32-23-18(13-31-34(23)2)16-10-20(30)17(11-19(16)29)24-33-25-21(39-24)12-22(40-25)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,32,37)(H,35,36)/t14-/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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]thieno[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 580.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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[2,3-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).