2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione

C27H17F3N6O3 — CID 90447761

About 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione

2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione (PubChem CID 90447761) has the molecular formula C27H17F3N6O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione.

Molecular Properties

• Compound Name: 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione
• PubChem CID: 90447761
• Molecular Formula: C27H17F3N6O3
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione
• SMILES: Cn1cc(-c2cc(Oc3cc(F)c(-n4[nH]c5ccn(-c6ccc(F)cc6)c(=O)c5c4=O)cc3F)ccn2)cn1
• InChI: InChI=1S/C27H17F3N6O3/c1-34-14-15(13-32-34)22-10-18(6-8-31-22)39-24-12-19(29)23(11-20(24)30)36-27(38)25-21(33-36)7-9-35(26(25)37)17-4-2-16(28)3-5-17/h2-14,33H,1H3
• InChIKey: MXZSBLRMQFYAJR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione?

The IUPAC name of 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione (CID 90447761) is 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione.

What is the SMILES notation for 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione?

The canonical SMILES for 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione is Cn1cc(-c2cc(Oc3cc(F)c(-n4[nH]c5ccn(-c6ccc(F)cc6)c(=O)c5c4=O)cc3F)ccn2)cn1.

What is the InChIKey of 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione?

The InChIKey is MXZSBLRMQFYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3/c1-34-14-15(13-32-34)22-10-18(6-8-31-22)39-24-12-19(29)23(11-20(24)30)36-27(38)25-21(33-36)7-9-35(26(25)37)17-4-2-16(28)3-5-17/h2-14,33H,1H3.

What are the key properties of 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione?

2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione has a molecular weight of 530.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-5-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-3,4-dione is sourced from PubChem (CID 90447761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).