1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

C₂₆H₂₀F₃N₅O₄ — CID 151767478

About 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 151767478) has the molecular formula C₂₆H₂₀F₃N₅O₄ and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 151767478
• Molecular Formula: C₂₆H₂₀F₃N₅O₄
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)c1cn(-c2ccccn2)nc1C(F)(F)F
• InChI: InChI=1S/C26H20F3N5O4/c27-26(28,29)22-19(14-34(33-22)20-3-1-2-12-30-20)23(35)32-18-7-4-16(5-8-18)17-6-9-21(31-13-17)38-15-25(10-11-25)24(36)37/h1-9,12-14H,10-11,15H2,(H,32,35)(H,36,37)
• InChIKey: RRWQIKLXVHDAGJ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 151767478) is 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)c1cn(-c2ccccn2)nc1C(F)(F)F.

What is the InChIKey of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The InChIKey is RRWQIKLXVHDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c27-26(28,29)22-19(14-34(33-22)20-3-1-2-12-30-20)23(35)32-18-7-4-16(5-8-18)17-6-9-21(31-13-17)38-15-25(10-11-25)24(36)37/h1-9,12-14H,10-11,15H2,(H,32,35)(H,36,37).

What are the key properties of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 523.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151767478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151767478 — identifiers, structure, computed properties (public domain)

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