FAPCEZCDANOVTD-QMMMGPOBSA-N

C₁₃H₁₈F₃N₃O₄ — CID 146218078

About FAPCEZCDANOVTD-QMMMGPOBSA-N

FAPCEZCDANOVTD-QMMMGPOBSA-N (PubChem CID 146218078) has the molecular formula C₁₃H₁₈F₃N₃O₄ and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

• Compound Name: FAPCEZCDANOVTD-QMMMGPOBSA-N
• PubChem CID: 146218078
• Molecular Formula: C₁₃H₁₈F₃N₃O₄
• Molecular Weight: 337.30 g/mol
• Exact Mass: 337.12
• IUPAC Name: methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
• SMILES: CC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O4/c1-3-8(7-23-5-4-10(20)22-2)18-9-6-17-19-12(21)11(9)13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
• InChIKey: FAPCEZCDANOVTD-QMMMGPOBSA-N
• XLogP: 1.56
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.30
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of FAPCEZCDANOVTD-QMMMGPOBSA-N?

The IUPAC name of FAPCEZCDANOVTD-QMMMGPOBSA-N (CID 146218078) is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

What is the SMILES notation for FAPCEZCDANOVTD-QMMMGPOBSA-N?

The canonical SMILES for FAPCEZCDANOVTD-QMMMGPOBSA-N is CC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of FAPCEZCDANOVTD-QMMMGPOBSA-N?

The InChIKey is FAPCEZCDANOVTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-3-8(7-23-5-4-10(20)22-2)18-9-6-17-19-12(21)11(9)13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1.

What are the key properties of FAPCEZCDANOVTD-QMMMGPOBSA-N?

FAPCEZCDANOVTD-QMMMGPOBSA-N has a molecular weight of 337.30 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for FAPCEZCDANOVTD-QMMMGPOBSA-N is sourced from PubChem (CID 146218078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146218078 — identifiers, structure, computed properties (public domain)

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