YZPMQKCGXBFHEU-UHFFFAOYSA-N

C₁₇H₁₈ClF₃N₄O₂ — CID 86700597

About YZPMQKCGXBFHEU-UHFFFAOYSA-N

YZPMQKCGXBFHEU-UHFFFAOYSA-N (PubChem CID 86700597) has the molecular formula C₁₇H₁₈ClF₃N₄O₂ and a molecular weight of 402.80 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide.

Molecular Properties

• Compound Name: YZPMQKCGXBFHEU-UHFFFAOYSA-N
• PubChem CID: 86700597
• Molecular Formula: C₁₇H₁₈ClF₃N₄O₂
• Molecular Weight: 402.80 g/mol
• Exact Mass: 402.11
• IUPAC Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide
• SMILES: CCN(C(=O)CCC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C17H18ClF3N4O2/c1-2-24(15(27)6-5-13(26)7-8-17(19,20)21)14-11-25(23-16(14)18)12-4-3-9-22-10-12/h3-4,9-11H,2,5-8H2,1H3
• InChIKey: YZPMQKCGXBFHEU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.80
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of YZPMQKCGXBFHEU-UHFFFAOYSA-N?

The IUPAC name of YZPMQKCGXBFHEU-UHFFFAOYSA-N (CID 86700597) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide.

What is the SMILES notation for YZPMQKCGXBFHEU-UHFFFAOYSA-N?

The canonical SMILES for YZPMQKCGXBFHEU-UHFFFAOYSA-N is CCN(C(=O)CCC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of YZPMQKCGXBFHEU-UHFFFAOYSA-N?

The InChIKey is YZPMQKCGXBFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-2-24(15(27)6-5-13(26)7-8-17(19,20)21)14-11-25(23-16(14)18)12-4-3-9-22-10-12/h3-4,9-11H,2,5-8H2,1H3.

What are the key properties of YZPMQKCGXBFHEU-UHFFFAOYSA-N?

YZPMQKCGXBFHEU-UHFFFAOYSA-N has a molecular weight of 402.80 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for YZPMQKCGXBFHEU-UHFFFAOYSA-N is sourced from PubChem (CID 86700597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86700597 — identifiers, structure, computed properties (public domain)

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