2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid

C20H14F2N4O3 — CID 140689262

IUPAC2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H14F2N4O3/c21-12-7-23-8-13(22)17(12)19-25-14(18-15(26-19)9-24-20(18)29)5-10-1-3-11(4-2-10)6-16(27)28/h1-4,7-8H,5-6,9H2,(H,24,29)(H,27,28)
InChIKeyWVFVQHSISWBHSD-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid

2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid (PubChem CID 140689262) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
PubChem CID140689262
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H14F2N4O3/c21-12-7-23-8-13(22)17(12)19-25-14(18-15(26-19)9-24-20(18)29)5-10-1-3-11(4-2-10)6-16(27)28/h1-4,7-8H,5-6,9H2,(H,24,29)(H,27,28)
InChIKeyWVFVQHSISWBHSD-UHFFFAOYSA-N
XLogP2.28
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
US10087188, Example 158
CID 121455701
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246831
2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-N-ethylacetamide
CID 118341435
3-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-N-(1-pyrimidin-2-ylethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
CID 89734210
Methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
CID 118341341
2-[4-[[2-(3,5-Difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341343
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 118341345
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
2-[6-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118341354
Methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
CID 118341358
2-(2,6-Difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid (CID 140689262) is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
The InChIKey is WVFVQHSISWBHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c21-12-7-23-8-13(22)17(12)19-25-14(18-15(26-19)9-24-20(18)29)5-10-1-3-11(4-2-10)6-16(27)28/h1-4,7-8H,5-6,9H2,(H,24,29)(H,27,28).
What are the key properties of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid?
2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid has a molecular weight of 396.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 140689262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).