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

C23H20F3N5O — CID 46202380

IUPACN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2n[nH]c(N)c2c(C)c1C
InChIInChI=1S/C23H20F3N5O/c1-11-7-8-16(28-22(32)14-5-4-6-15(9-14)23(24,25)26)10-17(11)19-13(3)12(2)18-20(27)30-31-21(18)29-19/h4-10H,1-3H3,(H,28,32)(H3,27,29,30,31)
InChIKeyBHMNWOVXSGILCR-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.40
Rot. Bonds3

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

N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46202380) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID46202380
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC NameN-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2n[nH]c(N)c2c(C)c1C
InChIInChI=1S/C23H20F3N5O/c1-11-7-8-16(28-22(32)14-5-4-6-15(9-14)23(24,25)26)10-17(11)19-13(3)12(2)18-20(27)30-31-21(18)29-19/h4-10H,1-3H3,(H,28,32)(H3,27,29,30,31)
InChIKeyBHMNWOVXSGILCR-UHFFFAOYSA-N
XLogP5.40
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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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)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 46202380) is N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2n[nH]c(N)c2c(C)c1C.
What is the InChIKey of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BHMNWOVXSGILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-11-7-8-16(28-22(32)14-5-4-6-15(9-14)23(24,25)26)10-17(11)19-13(3)12(2)18-20(27)30-31-21(18)29-19/h4-10H,1-3H3,(H,28,32)(H3,27,29,30,31).
What are the key properties of N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(3-amino-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 439.44 g/mol, XLogP of 5.40, 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)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46202380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).