2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide

C20H16F3N7O3S — CID 25151064

IUPAC2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3N7O3S/c1-10(28-18(32)15-13-7-27-30(2)16(13)26-9-25-15)19-24-8-14(34-19)17(31)29-11-4-3-5-12(6-11)33-20(21,22)23/h3-10H,1-2H3,(H,28,32)(H,29,31)
InChIKeySCOQPOLQAXYINJ-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.46
Rot. Bonds6

About 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide

2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 25151064) has the molecular formula C20H16F3N7O3S and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID25151064
Molecular FormulaC20H16F3N7O3S
Molecular Weight491.46 g/mol
Exact Mass491.10
IUPAC Name2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3N7O3S/c1-10(28-18(32)15-13-7-27-30(2)16(13)26-9-25-15)19-24-8-14(34-19)17(31)29-11-4-3-5-12(6-11)33-20(21,22)23/h3-10H,1-2H3,(H,28,32)(H,29,31)
InChIKeySCOQPOLQAXYINJ-UHFFFAOYSA-N
XLogP3.46
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide (CID 25151064) is 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SCOQPOLQAXYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3S/c1-10(28-18(32)15-13-7-27-30(2)16(13)26-9-25-15)19-24-8-14(34-19)17(31)29-11-4-3-5-12(6-11)33-20(21,22)23/h3-10H,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide?
2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25151064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).