3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C27H21F2N9O — CID 52931888

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52931888) has the molecular formula C27H21F2N9O and a molecular weight of 525.52 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 52931888
• Molecular Formula: C27H21F2N9O
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H21F2N9O/c1-14(17-6-7-21(28)22(29)9-17)35-27(39)23-26(34-13-19(10-30)36-23)32-11-15-2-4-16(5-3-15)18-8-20-24(31)37-38-25(20)33-12-18/h2-9,12-14H,11H2,1H3,(H,32,34)(H,35,39)(H3,31,33,37,38)/t14-/m0/s1
• InChIKey: JRYSNIPMFNQRDJ-AWEZNQCLSA-N
• XLogP: 4.25
• TPSA: 158.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52931888) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is JRYSNIPMFNQRDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H21F2N9O/c1-14(17-6-7-21(28)22(29)9-17)35-27(39)23-26(34-13-19(10-30)36-23)32-11-15-2-4-16(5-3-15)18-8-20-24(31)37-38-25(20)33-12-18/h2-9,12-14H,11H2,1H3,(H,32,34)(H,35,39)(H3,31,33,37,38)/t14-/m0/s1.

What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52931888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).