N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C21H19F3N4S — CID 25217128

IUPACN-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCc1nn(C)c2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C21H19F3N4S/c1-13-18-9-16(11-25-10-14-3-5-17(6-4-14)21(22,23)24)19(15-7-8-29-12-15)26-20(18)28(2)27-13/h3-9,12,25H,10-11H2,1-2H3
InChIKeyLQENJCSVMWDWFY-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.31
Rot. Bonds5

About N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 25217128) has the molecular formula C21H19F3N4S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID25217128
Molecular FormulaC21H19F3N4S
Molecular Weight416.47 g/mol
Exact Mass416.13
IUPAC NameN-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCc1nn(C)c2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C21H19F3N4S/c1-13-18-9-16(11-25-10-14-3-5-17(6-4-14)21(22,23)24)19(15-7-8-29-12-15)26-20(18)28(2)27-13/h3-9,12,25H,10-11H2,1-2H3
InChIKeyLQENJCSVMWDWFY-UHFFFAOYSA-N
XLogP5.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 25217128) is N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is Cc1nn(C)c2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LQENJCSVMWDWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4S/c1-13-18-9-16(11-25-10-14-3-5-17(6-4-14)21(22,23)24)19(15-7-8-29-12-15)26-20(18)28(2)27-13/h3-9,12,25H,10-11H2,1-2H3.
What are the key properties of N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 416.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 25217128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).