2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C27H22FN9O — CID 77457217

About 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 77457217) has the molecular formula C27H22FN9O and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 77457217
• Molecular Formula: C27H22FN9O
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H22FN9O/c1-15(18-6-8-20(28)9-7-18)34-27(38)21-10-17(11-29)13-32-25(21)31-12-16-2-4-19(5-3-16)22-14-33-26-23(35-22)24(30)36-37-26/h2-10,13-15H,12H2,1H3,(H,31,32)(H,34,38)(H3,30,33,36,37)
• InChIKey: CEDQRUWEFJRGRD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 158.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 77457217) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is CEDQRUWEFJRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN9O/c1-15(18-6-8-20(28)9-7-18)34-27(38)21-10-17(11-29)13-32-25(21)31-12-16-2-4-19(5-3-16)22-14-33-26-23(35-22)24(30)36-37-26/h2-10,13-15H,12H2,1H3,(H,31,32)(H,34,38)(H3,30,33,36,37).

What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 77457217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).