N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

C22H18F3N5O — CID 46202708

IUPACN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C22H18F3N5O/c1-11-12(2)18(28-20-17(11)19(26)29-30-20)13-5-4-8-16(10-13)27-21(31)14-6-3-7-15(9-14)22(23,24)25/h3-10H,1-2H3,(H,27,31)(H3,26,28,29,30)
InChIKeyJXXAXZCGGCMUKM-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.10
Rot. Bonds3

About N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46202708) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46202708
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C22H18F3N5O/c1-11-12(2)18(28-20-17(11)19(26)29-30-20)13-5-4-8-16(10-13)27-21(31)14-6-3-7-15(9-14)22(23,24)25/h3-10H,1-2H3,(H,27,31)(H3,26,28,29,30)
InChIKeyJXXAXZCGGCMUKM-UHFFFAOYSA-N
XLogP5.10
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.10
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-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46202708) is N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nc2n[nH]c(N)c2c1C.
What is the InChIKey of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JXXAXZCGGCMUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-11-12(2)18(28-20-17(11)19(26)29-30-20)13-5-4-8-16(10-13)27-21(31)14-6-3-7-15(9-14)22(23,24)25/h3-10H,1-2H3,(H,27,31)(H3,26,28,29,30).
What are the key properties of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 425.41 g/mol, XLogP of 5.10, 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-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46202708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).