4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C21H18F3N5OS — CID 30371650

IUPAC4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C21H18F3N5OS/c1-11(2)29-18-14(9-26-29)8-16(10-25-18)28-19(30)17-12(3)27-20(31-17)13-4-6-15(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,28,30)
InChIKeyYRBUIGDJVYHPKG-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.72
Rot. Bonds4

About 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 30371650) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID30371650
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C21H18F3N5OS/c1-11(2)29-18-14(9-26-29)8-16(10-25-18)28-19(30)17-12(3)27-20(31-17)13-4-6-15(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,28,30)
InChIKeyYRBUIGDJVYHPKG-UHFFFAOYSA-N
XLogP5.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3-thiazole-5-carboxamide
CID 26956456
4-methyl-N-pyrimidin-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 29368838
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 31861302
N-(2-bromophenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 30345026
N-(3-benzamido-2-methylphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55899419
3,5-dimethyl-4-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 27698128
5-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)furan-2-carboxamide
CID 30156254
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108801094
4-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 71884591
4-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyridine-2-carboxamide
CID 17398797
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
4-bromo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide
CID 38714322

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 30371650) is 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cnc2c(cnn2C(C)C)c1.
What is the InChIKey of 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YRBUIGDJVYHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-11(2)29-18-14(9-26-29)8-16(10-25-18)28-19(30)17-12(3)27-20(31-17)13-4-6-15(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,28,30).
What are the key properties of 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 30371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).