2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid

C17H12F2N6O3 — CID 118341324

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C17H12F2N6O3/c18-9-2-1-3-10(19)13(9)15-23-11-5-20-17(28)14(11)16(24-15)22-8-4-21-25(6-8)7-12(26)27/h1-4,6H,5,7H2,(H,20,28)(H,26,27)(H,22,23,24)
InChIKeyFVCUIGVQPAPAOA-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 118341324) has the molecular formula C17H12F2N6O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID118341324
Molecular FormulaC17H12F2N6O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C17H12F2N6O3/c18-9-2-1-3-10(19)13(9)15-23-11-5-20-17(28)14(11)16(24-15)22-8-4-21-25(6-8)7-12(26)27/h1-4,6H,5,7H2,(H,20,28)(H,26,27)(H,22,23,24)
InChIKeyFVCUIGVQPAPAOA-UHFFFAOYSA-N
XLogP1.69
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid (CID 118341324) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is FVCUIGVQPAPAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6O3/c18-9-2-1-3-10(19)13(9)15-23-11-5-20-17(28)14(11)16(24-15)22-8-4-21-25(6-8)7-12(26)27/h1-4,6H,5,7H2,(H,20,28)(H,26,27)(H,22,23,24).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 386.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118341324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).