N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C21H20F3N7OS — CID 88954318

IUPACN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCn1ncc2ncnc(NCCc3cnc(NC(=O)Cc4cccc(C(F)(F)F)c4)s3)c21
InChIInChI=1S/C21H20F3N7OS/c1-2-31-18-16(11-29-31)27-12-28-19(18)25-7-6-15-10-26-20(33-15)30-17(32)9-13-4-3-5-14(8-13)21(22,23)24/h3-5,8,10-12H,2,6-7,9H2,1H3,(H,25,27,28)(H,26,30,32)
InChIKeyQEGHAYICDSSQNS-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.16
Rot. Bonds8

About N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 88954318) has the molecular formula C21H20F3N7OS and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID88954318
Molecular FormulaC21H20F3N7OS
Molecular Weight475.50 g/mol
Exact Mass475.14
IUPAC NameN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCn1ncc2ncnc(NCCc3cnc(NC(=O)Cc4cccc(C(F)(F)F)c4)s3)c21
InChIInChI=1S/C21H20F3N7OS/c1-2-31-18-16(11-29-31)27-12-28-19(18)25-7-6-15-10-26-20(33-15)30-17(32)9-13-4-3-5-14(8-13)21(22,23)24/h3-5,8,10-12H,2,6-7,9H2,1H3,(H,25,27,28)(H,26,30,32)
InChIKeyQEGHAYICDSSQNS-UHFFFAOYSA-N
XLogP4.16
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 88954317
N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
1-(3-chlorophenyl)-3-[5-[2-[[1-(2-hydroxyethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 88954343
N-(5-propan-2-yl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 22170729
7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 161124246
3-amino-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119698306
2-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 51328951
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86603175
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208147
(3S)-1-ethyl-5-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 51595150
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 88954318) is N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCn1ncc2ncnc(NCCc3cnc(NC(=O)Cc4cccc(C(F)(F)F)c4)s3)c21.
What is the InChIKey of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QEGHAYICDSSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7OS/c1-2-31-18-16(11-29-31)27-12-28-19(18)25-7-6-15-10-26-20(33-15)30-17(32)9-13-4-3-5-14(8-13)21(22,23)24/h3-5,8,10-12H,2,6-7,9H2,1H3,(H,25,27,28)(H,26,30,32).
What are the key properties of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 475.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 88954318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).