2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C25H13F4N7O — CID 140781660

About 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 140781660) has the molecular formula C25H13F4N7O and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 140781660
• Molecular Formula: C25H13F4N7O
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• SMILES: [C-]#[N+]c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
• InChI: InChI=1S/C25H13F4N7O/c1-30-14-10-20-21(33-13-14)23(36(35-20)15-6-3-2-4-7-15)34-24(37)17-11-16(22-31-8-5-9-32-22)18(12-19(17)26)25(27,28)29/h2-13H,(H,34,37)
• InChIKey: DZKTVXXXVLAOHR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 89.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 140781660) is 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is [C-]#[N+]c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.

What is the InChIKey of 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is DZKTVXXXVLAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F4N7O/c1-30-14-10-20-21(33-13-14)23(36(35-20)15-6-3-2-4-7-15)34-24(37)17-11-16(22-31-8-5-9-32-22)18(12-19(17)26)25(27,28)29/h2-13H,(H,34,37).

What are the key properties of 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 503.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 140781660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).