N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide

C28H23F3N8O3 — CID 59531654

About N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide

N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide (PubChem CID 59531654) has the molecular formula C28H23F3N8O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide
• PubChem CID: 59531654
• Molecular Formula: C28H23F3N8O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC4CCNC[C@@H]4F)c23)c(F)c1)c1nccn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C28H23F3N8O3/c29-15-1-4-17(5-2-15)39-12-11-33-24(28(39)41)27(40)35-16-3-6-21(18(30)13-16)42-22-8-10-34-25-23(22)26(38-37-25)36-20-7-9-32-14-19(20)31/h1-6,8,10-13,19-20,32H,7,9,14H2,(H,35,40)(H2,34,36,37,38)/t19-,20?/m0/s1
• InChIKey: LHYBYLULTDNWPJ-XJDOXCRVSA-N
• XLogP: 3.94
• TPSA: 138.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide (CID 59531654) is N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC4CCNC[C@@H]4F)c23)c(F)c1)c1nccn(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The InChIKey is LHYBYLULTDNWPJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C28H23F3N8O3/c29-15-1-4-17(5-2-15)39-12-11-33-24(28(39)41)27(40)35-16-3-6-21(18(30)13-16)42-22-8-10-34-25-23(22)26(38-37-25)36-20-7-9-32-14-19(20)31/h1-6,8,10-13,19-20,32H,7,9,14H2,(H,35,40)(H2,34,36,37,38)/t19-,20?/m0/s1.

What are the key properties of N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[[(3S)-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 59531654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).