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

C26H18F2N8O — CID 52931830

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide (PubChem CID 52931830) has the molecular formula C26H18F2N8O and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide
• PubChem CID: 52931830
• Molecular Formula: C26H18F2N8O
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide
• SMILES: N#Cc1cnc(NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)c(C(=O)Nc2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C26H18F2N8O/c27-21-6-5-18(9-22(21)28)34-26(37)20-7-15(10-29)12-32-24(20)31-11-14-1-3-16(4-2-14)17-8-19-23(30)35-36-25(19)33-13-17/h1-9,12-13H,11H2,(H,31,32)(H,34,37)(H3,30,33,35,36)
• InChIKey: ZXYLCGLDYHPWMK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 145.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide (CID 52931830) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide is N#Cc1cnc(NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)c(C(=O)Nc2ccc(F)c(F)c2)c1.

What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide?

The InChIKey is ZXYLCGLDYHPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N8O/c27-21-6-5-18(9-22(21)28)34-26(37)20-7-15(10-29)12-32-24(20)31-11-14-1-3-16(4-2-14)17-8-19-23(30)35-36-25(19)33-13-17/h1-9,12-13H,11H2,(H,31,32)(H,34,37)(H3,30,33,35,36).

What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide?

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide has a molecular weight of 496.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 52931830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).