JEVDQFISZMCIII-NRFANRHFSA-N

C₂₉H₃₀F₃N₇O₄ — CID 146219594

About JEVDQFISZMCIII-NRFANRHFSA-N

JEVDQFISZMCIII-NRFANRHFSA-N (PubChem CID 146219594) has the molecular formula C₂₉H₃₀F₃N₇O₄ and a molecular weight of 597.60 g/mol. Its IUPAC name is 6-[4-[3-[2-[[(3S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: JEVDQFISZMCIII-NRFANRHFSA-N
• PubChem CID: 146219594
• Molecular Formula: C₂₉H₃₀F₃N₇O₄
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.23
• IUPAC Name: 6-[4-[3-[2-[[(3S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOC[C@H]4CCN(c5cn[nH]c(=O)c5C(F)(F)F)C4)c3)CC2)nc1
• InChI: InChI=1S/C29H30F3N7O4/c30-29(31,32)26-24(17-35-36-27(26)40)39-7-6-21(18-39)19-42-12-13-43-23-3-1-2-22(14-23)28(41)38-10-8-37(9-11-38)25-5-4-20(15-33)16-34-25/h1-5,14,16-17,21H,6-13,18-19H2,(H,36,40)/t21-/m0/s1
• InChIKey: JEVDQFISZMCIII-NRFANRHFSA-N
• XLogP: 2.94
• TPSA: 127.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of JEVDQFISZMCIII-NRFANRHFSA-N?

The IUPAC name of JEVDQFISZMCIII-NRFANRHFSA-N (CID 146219594) is 6-[4-[3-[2-[[(3S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for JEVDQFISZMCIII-NRFANRHFSA-N?

The canonical SMILES for JEVDQFISZMCIII-NRFANRHFSA-N is N#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOC[C@H]4CCN(c5cn[nH]c(=O)c5C(F)(F)F)C4)c3)CC2)nc1.

What is the InChIKey of JEVDQFISZMCIII-NRFANRHFSA-N?

The InChIKey is JEVDQFISZMCIII-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30F3N7O4/c30-29(31,32)26-24(17-35-36-27(26)40)39-7-6-21(18-39)19-42-12-13-43-23-3-1-2-22(14-23)28(41)38-10-8-37(9-11-38)25-5-4-20(15-33)16-34-25/h1-5,14,16-17,21H,6-13,18-19H2,(H,36,40)/t21-/m0/s1.

What are the key properties of JEVDQFISZMCIII-NRFANRHFSA-N?

JEVDQFISZMCIII-NRFANRHFSA-N has a molecular weight of 597.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for JEVDQFISZMCIII-NRFANRHFSA-N is sourced from PubChem (CID 146219594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146219594 — identifiers, structure, computed properties (public domain)

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