2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide

C23H20F3N7O — CID 67086046

IUPAC2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)15-8-18(22(34)31-16-5-6-16)20(30-11-15)28-9-12-1-3-13(4-2-12)14-7-17-19(27)32-33-21(17)29-10-14/h1-4,7-8,10-11,16H,5-6,9H2,(H,28,30)(H,31,34)(H3,27,29,32,33)
InChIKeyQCSMFHNFWIJMIQ-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.13
Rot. Bonds6

About 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 67086046) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID67086046
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)15-8-18(22(34)31-16-5-6-16)20(30-11-15)28-9-12-1-3-13(4-2-12)14-7-17-19(27)32-33-21(17)29-10-14/h1-4,7-8,10-11,16H,5-6,9H2,(H,28,30)(H,31,34)(H3,27,29,32,33)
InChIKeyQCSMFHNFWIJMIQ-UHFFFAOYSA-N
XLogP4.13
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide (CID 67086046) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)NC4CC4)cc3)cc12.
What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QCSMFHNFWIJMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/c24-23(25,26)15-8-18(22(34)31-16-5-6-16)20(30-11-15)28-9-12-1-3-13(4-2-12)14-7-17-19(27)32-33-21(17)29-10-14/h1-4,7-8,10-11,16H,5-6,9H2,(H,28,30)(H,31,34)(H3,27,29,32,33).
What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-cyclopropyl-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67086046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).