4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione

C28H24F3N7O5 — CID 161249303

About 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione

4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione (PubChem CID 161249303) has the molecular formula C28H24F3N7O5 and a molecular weight of 595.54 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione
• PubChem CID: 161249303
• Molecular Formula: C28H24F3N7O5
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.18
• IUPAC Name: 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione
• SMILES: CCn1nc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C28H24F3N7O5/c1-3-37-28(42)38(16-5-6-17(29)18(30)12-16)27(41)24(36-37)20(40)11-15-4-7-21(19(31)10-15)43-22-8-9-32-25-23(22)26(35-34-25)33-14(2)13-39/h4-10,12,14,39H,3,11,13H2,1-2H3,(H2,32,33,34,35)/t14-/m0/s1
• InChIKey: VBBCLQDICGNSER-AWEZNQCLSA-N
• XLogP: 3.11
• TPSA: 157.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione?

The IUPAC name of 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione (CID 161249303) is 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione?

The canonical SMILES for 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione is CCn1nc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione?

The InChIKey is VBBCLQDICGNSER-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H24F3N7O5/c1-3-37-28(42)38(16-5-6-17(29)18(30)12-16)27(41)24(36-37)20(40)11-15-4-7-21(19(31)10-15)43-22-8-9-32-25-23(22)26(35-34-25)33-14(2)13-39/h4-10,12,14,39H,3,11,13H2,1-2H3,(H2,32,33,34,35)/t14-/m0/s1.

What are the key properties of 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione?

4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione has a molecular weight of 595.54 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 161249303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).