2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C21H14F4N4O3 — CID 118341353

IUPAC2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3C(F)(F)F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H14F4N4O3/c22-13-3-1-2-12(21(23,24)25)16(13)18-28-14-9-26-20(32)17(14)19(29-18)27-11-6-4-10(5-7-11)8-15(30)31/h1-7H,8-9H2,(H,26,32)(H,30,31)(H,27,28,29)
InChIKeyAIENFLKOVQZEKD-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.92
Rot. Bonds5

About 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 118341353) has the molecular formula C21H14F4N4O3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID118341353
Molecular FormulaC21H14F4N4O3
Molecular Weight446.36 g/mol
Exact Mass446.10
IUPAC Name2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3C(F)(F)F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H14F4N4O3/c22-13-3-1-2-12(21(23,24)25)16(13)18-28-14-9-26-20(32)17(14)19(29-18)27-11-6-4-10(5-7-11)8-15(30)31/h1-7H,8-9H2,(H,26,32)(H,30,31)(H,27,28,29)
InChIKeyAIENFLKOVQZEKD-UHFFFAOYSA-N
XLogP3.92
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 118341353) is 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3C(F)(F)F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is AIENFLKOVQZEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3/c22-13-3-1-2-12(21(23,24)25)16(13)18-28-14-9-26-20(32)17(14)19(29-18)27-11-6-4-10(5-7-11)8-15(30)31/h1-7H,8-9H2,(H,26,32)(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 446.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 118341353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).