US10344025, Example 244

C20H22FN7O2 — CID 118640594

IUPAC1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(C=C2)NC(=O)CC3=CC=CC=C3)F
InChIInChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29)
InChIKeyUJFJCBOEFPHXIT-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.00
Rot. Bonds9

About US10344025, Example 244

US10344025, Example 244 (PubChem CID 118640594) has the molecular formula C20H22FN7O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameUS10344025, Example 244
PubChem CID118640594
Molecular FormulaC20H22FN7O2
Molecular Weight411.40 g/mol
Exact Mass411.18
IUPAC Name1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(C=C2)NC(=O)CC3=CC=CC=C3)F
InChIInChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29)
InChIKeyUJFJCBOEFPHXIT-UHFFFAOYSA-N
XLogP1.00
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of US10344025, Example 244?
The IUPAC name of US10344025, Example 244 (CID 118640594) is 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for US10344025, Example 244?
The canonical SMILES for US10344025, Example 244 is CNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(C=C2)NC(=O)CC3=CC=CC=C3)F.
What is the InChIKey of US10344025, Example 244?
The InChIKey is UJFJCBOEFPHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29).
What are the key properties of US10344025, Example 244?
US10344025, Example 244 has a molecular weight of 411.40 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US10344025, Example 244 is sourced from PubChem (CID 118640594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).