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

C20H18F3N7OS — CID 88954317

IUPACN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCn1ncc2ncnc(NCCc3cnc(NC(=O)c4cccc(C(F)(F)F)c4)s3)c21
InChIInChI=1S/C20H18F3N7OS/c1-2-30-16-15(10-28-30)26-11-27-17(16)24-7-6-14-9-25-19(32-14)29-18(31)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-11H,2,6-7H2,1H3,(H,24,26,27)(H,25,29,31)
InChIKeyXBWOPQSCHYSBDH-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.23
Rot. Bonds7

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

N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 88954317) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID88954317
Molecular FormulaC20H18F3N7OS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC NameN-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCn1ncc2ncnc(NCCc3cnc(NC(=O)c4cccc(C(F)(F)F)c4)s3)c21
InChIInChI=1S/C20H18F3N7OS/c1-2-30-16-15(10-28-30)26-11-27-17(16)24-7-6-14-9-25-19(32-14)29-18(31)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-11H,2,6-7H2,1H3,(H,24,26,27)(H,25,29,31)
InChIKeyXBWOPQSCHYSBDH-UHFFFAOYSA-N
XLogP4.23
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.23
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]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88954318
N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
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
N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 58601096
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
1-ethyl-3-methyl-2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]quinoxaline-6-carboxamide
CID 24575798
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-[[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
1-[5-(2-thieno[3,2-d]pyrimidin-4-yloxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208161
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
6-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 45267552
3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide
CID 37038281

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]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 88954317) is N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide is CCn1ncc2ncnc(NCCc3cnc(NC(=O)c4cccc(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]-3-(trifluoromethyl)benzamide?
The InChIKey is XBWOPQSCHYSBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7OS/c1-2-30-16-15(10-28-30)26-11-27-17(16)24-7-6-14-9-25-19(32-14)29-18(31)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-11H,2,6-7H2,1H3,(H,24,26,27)(H,25,29,31).
What are the key properties of N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 461.47 g/mol, XLogP of 4.23, 7 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 88954317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).