US9611261, Example 419

C19H14ClF3N3O3- — CID 138106831

IUPAC—
SMILESO=C(Nc1ccc(F)c([C@@]2(C(F)F)N=[C-]O[C@@H]3C[C@@H]32)c1)c1ncc(Cl)cc1CO
InChIInChI=1S/C19H14ClF3N3O3/c20-10-3-9(7-27)16(24-6-10)17(28)26-11-1-2-14(21)12(4-11)19(18(22)23)13-5-15(13)29-8-25-19/h1-4,6,13,15,18,27H,5,7H2,(H,26,28)/q-1/t13-,15+,19+/m0/s1
InChIKeyWPOFMFMADFWALY-ZBQZNYHESA-N
MW424.79 g/mol
LogP3.40
Rot. Bonds5

About US9611261, Example 419

US9611261, Example 419 (PubChem CID 138106831) has the molecular formula C19H14ClF3N3O3- and a molecular weight of 424.79 g/mol.

Molecular Properties

Compound NameUS9611261, Example 419
PubChem CID138106831
Molecular FormulaC19H14ClF3N3O3-
Molecular Weight424.79 g/mol
Exact Mass424.07
IUPAC Name—
SMILESO=C(Nc1ccc(F)c([C@@]2(C(F)F)N=[C-]O[C@@H]3C[C@@H]32)c1)c1ncc(Cl)cc1CO
InChIInChI=1S/C19H14ClF3N3O3/c20-10-3-9(7-27)16(24-6-10)17(28)26-11-1-2-14(21)12(4-11)19(18(22)23)13-5-15(13)29-8-25-19/h1-4,6,13,15,18,27H,5,7H2,(H,26,28)/q-1/t13-,15+,19+/m0/s1
InChIKeyWPOFMFMADFWALY-ZBQZNYHESA-N
XLogP3.40
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of US9611261, Example 419?
The IUPAC name of US9611261, Example 419 (CID 138106831) is not available.
What is the SMILES notation for US9611261, Example 419?
The canonical SMILES for US9611261, Example 419 is O=C(Nc1ccc(F)c([C@@]2(C(F)F)N=[C-]O[C@@H]3C[C@@H]32)c1)c1ncc(Cl)cc1CO.
What is the InChIKey of US9611261, Example 419?
The InChIKey is WPOFMFMADFWALY-ZBQZNYHESA-N. The full InChI is InChI=1S/C19H14ClF3N3O3/c20-10-3-9(7-27)16(24-6-10)17(28)26-11-1-2-14(21)12(4-11)19(18(22)23)13-5-15(13)29-8-25-19/h1-4,6,13,15,18,27H,5,7H2,(H,26,28)/q-1/t13-,15+,19+/m0/s1.
What are the key properties of US9611261, Example 419?
US9611261, Example 419 has a molecular weight of 424.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US9611261, Example 419 is sourced from PubChem (CID 138106831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).