N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

C21H16F3N5O — CID 46202044

IUPACN-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c12
InChIInChI=1S/C21H16F3N5O/c1-11-8-16(27-19-17(11)18(25)28-29-19)12-4-3-7-15(10-12)26-20(30)13-5-2-6-14(9-13)21(22,23)24/h2-10H,1H3,(H,26,30)(H3,25,27,28,29)
InChIKeyHLLWSRRWZLRLBW-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.79
Rot. Bonds3

About N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46202044) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46202044
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c12
InChIInChI=1S/C21H16F3N5O/c1-11-8-16(27-19-17(11)18(25)28-29-19)12-4-3-7-15(10-12)26-20(30)13-5-2-6-14(9-13)21(22,23)24/h2-10H,1H3,(H,26,30)(H3,25,27,28,29)
InChIKeyHLLWSRRWZLRLBW-UHFFFAOYSA-N
XLogP4.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46202044) is N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c12.
What is the InChIKey of N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HLLWSRRWZLRLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-11-8-16(27-19-17(11)18(25)28-29-19)12-4-3-7-15(10-12)26-20(30)13-5-2-6-14(9-13)21(22,23)24/h2-10H,1H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 411.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46202044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).