2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide

C27H26F2N8O5 — CID 162678291

About 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide

2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide (PubChem CID 162678291) has the molecular formula C27H26F2N8O5 and a molecular weight of 580.55 g/mol. Its IUPAC name is 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide
• PubChem CID: 162678291
• Molecular Formula: C27H26F2N8O5
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide
• SMILES: CCN1NC(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C27H26F2N8O5/c1-3-36-27(41)37(17-7-4-15(28)5-8-17)26(40)22(35-36)25(39)32-16-6-9-19(18(29)12-16)42-20-10-11-30-23-21(20)24(34-33-23)31-14(2)13-38/h4-12,14,22,35,38H,3,13H2,1-2H3,(H,32,39)(H2,30,31,33,34)/t14-,22?/m1/s1
• InChIKey: JMNMRZITJZXFKA-HNNQXCQYSA-N
• XLogP: 3.12
• TPSA: 164.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The IUPAC name of 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide (CID 162678291) is 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide.

What is the SMILES notation for 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The canonical SMILES for 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide is CCN1NC(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

The InChIKey is JMNMRZITJZXFKA-HNNQXCQYSA-N. The full InChI is InChI=1S/C27H26F2N8O5/c1-3-36-27(41)37(17-7-4-15(28)5-8-17)26(40)22(35-36)25(39)32-16-6-9-19(18(29)12-16)42-20-10-11-30-23-21(20)24(34-33-23)31-14(2)13-38/h4-12,14,22,35,38H,3,13H2,1-2H3,(H,32,39)(H2,30,31,33,34)/t14-,22?/m1/s1.

What are the key properties of 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide?

2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide has a molecular weight of 580.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide is sourced from PubChem (CID 162678291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).