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

C27H22F2N10O — CID 67086146

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

3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 67086146) has the molecular formula C27H22F2N10O and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 67086146
• Molecular Formula: C27H22F2N10O
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]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)nc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H22F2N10O/c1-13(15-3-5-20(28)21(29)8-15)36-27(40)23-26(34-12-18(9-30)37-23)35-14(2)16-4-6-22(32-10-16)17-7-19-24(31)38-39-25(19)33-11-17/h3-8,10-14H,1-2H3,(H,34,35)(H,36,40)(H3,31,33,38,39)/t13-,14+/m0/s1
• InChIKey: YVPYPTMCSWIJJW-UONOGXRCSA-N
• XLogP: 4.21
• TPSA: 171.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 67086146) is 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]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)nc1)c1ccc(F)c(F)c1.

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

The InChIKey is YVPYPTMCSWIJJW-UONOGXRCSA-N. The full InChI is InChI=1S/C27H22F2N10O/c1-13(15-3-5-20(28)21(29)8-15)36-27(40)23-26(34-12-18(9-30)37-23)35-14(2)16-4-6-22(32-10-16)17-7-19-24(31)38-39-25(19)33-11-17/h3-8,10-14H,1-2H3,(H,34,35)(H,36,40)(H3,31,33,38,39)/t13-,14+/m0/s1.

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

3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 540.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67086146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).