N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine

C17H14Cl3F3N4 — CID 123991098

IUPACN-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
SMILESCNc1c2c(C(F)(F)F)cc(C(C)C)nc2nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3F3N4/c1-7(2)12-6-9(17(21,22)23)13-15(25-12)26-27(16(13)24-3)14-10(19)4-8(18)5-11(14)20/h4-7,24H,1-3H3
InChIKeyYOCJJEPJOISIQD-UHFFFAOYSA-N
MW437.68 g/mol
LogP6.56
Rot. Bonds3

About N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine

N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 123991098) has the molecular formula C17H14Cl3F3N4 and a molecular weight of 437.68 g/mol. Its IUPAC name is N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
PubChem CID123991098
Molecular FormulaC17H14Cl3F3N4
Molecular Weight437.68 g/mol
Exact Mass436.02
IUPAC NameN-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
SMILESCNc1c2c(C(F)(F)F)cc(C(C)C)nc2nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3F3N4/c1-7(2)12-6-9(17(21,22)23)13-15(25-12)26-27(16(13)24-3)14-10(19)4-8(18)5-11(14)20/h4-7,24H,1-3H3
InChIKeyYOCJJEPJOISIQD-UHFFFAOYSA-N
XLogP6.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123454424
2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 144685165
2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 77050656
[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea
CID 139994548
6-(4-chlorophenyl)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 123998199
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
2-methylsulfanyl-6-propan-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 57336351
(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
CID 12050308
2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 25247865
5,7-dichloro-2-propan-2-ylquinoline-4-carbonitrile
CID 82449450
2-[2-chloro-4-(trifluoromethyl)phenyl]-N,6-dimethyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 144685154
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine (CID 123991098) is N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine is CNc1c2c(C(F)(F)F)cc(C(C)C)nc2nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is YOCJJEPJOISIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N4/c1-7(2)12-6-9(17(21,22)23)13-15(25-12)26-27(16(13)24-3)14-10(19)4-8(18)5-11(14)20/h4-7,24H,1-3H3.
What are the key properties of N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 437.68 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 123991098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).