4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

C₂₁H₁₅F₇N₄O₂ — CID 177050279

About 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (PubChem CID 177050279) has the molecular formula C₂₁H₁₅F₇N₄O₂ and a molecular weight of 488.36 g/mol. Its IUPAC name is 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
• PubChem CID: 177050279
• Molecular Formula: C₂₁H₁₅F₇N₄O₂
• Molecular Weight: 488.36 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
• SMILES: O=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1ccc(F)c(OC(F)(F)F)c1
• InChI: InChI=1S/C21H15F7N4O2/c22-13-4-3-12(8-17(13)34-21(26,27)28)19(33)30-14-2-1-7-32-16(14)10-15(31-32)11-5-6-29-18(9-11)20(23,24)25/h3-6,8-10,14H,1-2,7H2,(H,30,33)
• InChIKey: QSJHRYJINLQDMQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.36
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The IUPAC name of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (CID 177050279) is 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

What is the SMILES notation for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The canonical SMILES for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is O=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1ccc(F)c(OC(F)(F)F)c1.

What is the InChIKey of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The InChIKey is QSJHRYJINLQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N4O2/c22-13-4-3-12(8-17(13)34-21(26,27)28)19(33)30-14-2-1-7-32-16(14)10-15(31-32)11-5-6-29-18(9-11)20(23,24)25/h3-6,8-10,14H,1-2,7H2,(H,30,33).

What are the key properties of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide has a molecular weight of 488.36 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is sourced from PubChem (CID 177050279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177050279 — identifiers, structure, computed properties (public domain)

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