US11345676, Example 2

C24H18F3N7O2 — CID 135347967

IUPAC3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CC(=CC=C3)OC4=CC(=CC(=N4)C(F)(F)F)C#N
InChIInChI=1S/C24H18F3N7O2/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27/h3-11,13-14H,1-2H3,(H,30,32,35)
InChIKeyJXMPXXPSHNTASD-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.40
Rot. Bonds6

About US11345676, Example 2

US11345676, Example 2 (PubChem CID 135347967) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameUS11345676, Example 2
PubChem CID135347967
Molecular FormulaC24H18F3N7O2
Molecular Weight493.40 g/mol
Exact Mass493.15
IUPAC Name3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CC(=CC=C3)OC4=CC(=CC(=N4)C(F)(F)F)C#N
InChIInChI=1S/C24H18F3N7O2/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27/h3-11,13-14H,1-2H3,(H,30,32,35)
InChIKeyJXMPXXPSHNTASD-UHFFFAOYSA-N
XLogP3.40
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity804

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US11345676, Example 2?
The IUPAC name of US11345676, Example 2 (CID 135347967) is 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for US11345676, Example 2?
The canonical SMILES for US11345676, Example 2 is CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CC(=CC=C3)OC4=CC(=CC(=N4)C(F)(F)F)C#N.
What is the InChIKey of US11345676, Example 2?
The InChIKey is JXMPXXPSHNTASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27/h3-11,13-14H,1-2H3,(H,30,32,35).
What are the key properties of US11345676, Example 2?
US11345676, Example 2 has a molecular weight of 493.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US11345676, Example 2 is sourced from PubChem (CID 135347967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).