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

C26H19F4N7O — CID 52931945

IUPAC2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C26H19F4N7O/c27-18-5-7-19(8-6-18)35-25(38)21-10-17(26(28,29)30)13-34-23(21)32-11-14-1-3-15(4-2-14)16-9-20-22(31)36-37-24(20)33-12-16/h1-10,12-13H,11H2,(H,32,34)(H,35,38)(H3,31,33,36,37)
InChIKeyHYLTYUDLBDORJW-UHFFFAOYSA-N
MW521.48 g/mol
LogP5.62
Rot. Bonds6

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 52931945) has the molecular formula C26H19F4N7O and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID52931945
Molecular FormulaC26H19F4N7O
Molecular Weight521.48 g/mol
Exact Mass521.16
IUPAC Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C26H19F4N7O/c27-18-5-7-19(8-6-18)35-25(38)21-10-17(26(28,29)30)13-34-23(21)32-11-14-1-3-15(4-2-14)16-9-20-22(31)36-37-24(20)33-12-16/h1-10,12-13H,11H2,(H,32,34)(H,35,38)(H3,31,33,36,37)
InChIKeyHYLTYUDLBDORJW-UHFFFAOYSA-N
XLogP5.62
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.62
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-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 52931945) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cc12.
What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HYLTYUDLBDORJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O/c27-18-5-7-19(8-6-18)35-25(38)21-10-17(26(28,29)30)13-34-23(21)32-11-14-1-3-15(4-2-14)16-9-20-22(31)36-37-24(20)33-12-16/h1-10,12-13H,11H2,(H,32,34)(H,35,38)(H3,31,33,36,37).
What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 5.62, 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-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 52931945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).