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

C28H23F2N9O — CID 67086335

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

3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 67086335) has the molecular formula C28H23F2N9O and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 67086335
• Molecular Formula: C28H23F2N9O
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H23F2N9O/c1-14(16-3-5-17(6-4-16)19-9-21-25(32)38-39-26(21)33-12-19)35-27-24(37-20(11-31)13-34-27)28(40)36-15(2)18-7-8-22(29)23(30)10-18/h3-10,12-15H,1-2H3,(H,34,35)(H,36,40)(H3,32,33,38,39)/t14-,15+/m1/s1
• InChIKey: SFHHTUSIXYZBCB-CABCVRRESA-N
• XLogP: 4.81
• TPSA: 158.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 67086335) is 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)c(F)c1.

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

The InChIKey is SFHHTUSIXYZBCB-CABCVRRESA-N. The full InChI is InChI=1S/C28H23F2N9O/c1-14(16-3-5-17(6-4-16)19-9-21-25(32)38-39-26(21)33-12-19)35-27-24(37-20(11-31)13-34-27)28(40)36-15(2)18-7-8-22(29)23(30)10-18/h3-10,12-15H,1-2H3,(H,34,35)(H,36,40)(H3,32,33,38,39)/t14-,15+/m1/s1.

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

3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67086335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).