US10202375, Example 21

C23H15F3N8O — CID 121280703

IUPACN-(5-pyrazin-2-yl-2-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESC1=CC(=NC=C1C2=NC=CN=C2)NC(=O)CN3C=CC4=C(N=CN=C43)C5=CC(=NC=C5)C(F)(F)F
InChIInChI=1S/C23H15F3N8O/c24-23(25,26)18-9-14(3-5-29-18)21-16-4-8-34(22(16)32-13-31-21)12-20(35)33-19-2-1-15(10-30-19)17-11-27-6-7-28-17/h1-11,13H,12H2,(H,30,33,35)
InChIKeyOFVZKOSLNUNKOX-UHFFFAOYSA-N
MW476.40 g/mol
LogP1.90
Rot. Bonds5

About US10202375, Example 21

US10202375, Example 21 (PubChem CID 121280703) has the molecular formula C23H15F3N8O and a molecular weight of 476.40 g/mol. Its IUPAC name is N-(5-pyrazin-2-yl-2-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound NameUS10202375, Example 21
PubChem CID121280703
Molecular FormulaC23H15F3N8O
Molecular Weight476.40 g/mol
Exact Mass476.13
IUPAC NameN-(5-pyrazin-2-yl-2-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESC1=CC(=NC=C1C2=NC=CN=C2)NC(=O)CN3C=CC4=C(N=CN=C43)C5=CC(=NC=C5)C(F)(F)F
InChIInChI=1S/C23H15F3N8O/c24-23(25,26)18-9-14(3-5-29-18)21-16-4-8-34(22(16)32-13-31-21)12-20(35)33-19-2-1-15(10-30-19)17-11-27-6-7-28-17/h1-11,13H,12H2,(H,30,33,35)
InChIKeyOFVZKOSLNUNKOX-UHFFFAOYSA-N
XLogP1.90
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity727

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10202375, Example 21?
The IUPAC name of US10202375, Example 21 (CID 121280703) is N-(5-pyrazin-2-yl-2-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for US10202375, Example 21?
The canonical SMILES for US10202375, Example 21 is C1=CC(=NC=C1C2=NC=CN=C2)NC(=O)CN3C=CC4=C(N=CN=C43)C5=CC(=NC=C5)C(F)(F)F.
What is the InChIKey of US10202375, Example 21?
The InChIKey is OFVZKOSLNUNKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N8O/c24-23(25,26)18-9-14(3-5-29-18)21-16-4-8-34(22(16)32-13-31-21)12-20(35)33-19-2-1-15(10-30-19)17-11-27-6-7-28-17/h1-11,13H,12H2,(H,30,33,35).
What are the key properties of US10202375, Example 21?
US10202375, Example 21 has a molecular weight of 476.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10202375, Example 21 is sourced from PubChem (CID 121280703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).