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5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile

C25H20F2N6O4 — CID 172538066

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])O[C@@H]1CCN(c2cc3c(c(OC)n2)c(=O)n(-c2cncc(C#N)c2)c(=O)n3-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H20F2N6O4/c1-36-17-5-6-31(13-17)21-9-20-22(23(30-21)37-2)24(34)33(16-7-14(10-28)11-29-12-16)25(35)32(20)15-3-4-18(26)19(27)8-15/h3-4,7-9,11-12,17H,5-6,13H2,1-2H3/t17-/m1/s1/i1D3
InChIKeyAAFHNZWSUILJBN-JCNGFBMWSA-N
MW509.49 g/mol
LogP2.32
Rot. Bonds6

About 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile

5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile (PubChem CID 172538066) has the molecular formula C25H20F2N6O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile
PubChem CID172538066
Molecular FormulaC25H20F2N6O4
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])O[C@@H]1CCN(c2cc3c(c(OC)n2)c(=O)n(-c2cncc(C#N)c2)c(=O)n3-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H20F2N6O4/c1-36-17-5-6-31(13-17)21-9-20-22(23(30-21)37-2)24(34)33(16-7-14(10-28)11-29-12-16)25(35)32(20)15-3-4-18(26)19(27)8-15/h3-4,7-9,11-12,17H,5-6,13H2,1-2H3/t17-/m1/s1/i1D3
InChIKeyAAFHNZWSUILJBN-JCNGFBMWSA-N
XLogP2.32
TPSA115.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile (CID 172538066) is 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile is [2H]C([2H])([2H])O[C@@H]1CCN(c2cc3c(c(OC)n2)c(=O)n(-c2cncc(C#N)c2)c(=O)n3-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile?
The InChIKey is AAFHNZWSUILJBN-JCNGFBMWSA-N. The full InChI is InChI=1S/C25H20F2N6O4/c1-36-17-5-6-31(13-17)21-9-20-22(23(30-21)37-2)24(34)33(16-7-14(10-28)11-29-12-16)25(35)32(20)15-3-4-18(26)19(27)8-15/h3-4,7-9,11-12,17H,5-6,13H2,1-2H3/t17-/m1/s1/i1D3.
What are the key properties of 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile?
5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile has a molecular weight of 509.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-difluorophenyl)-5-methoxy-2,4-dioxo-7-[(3R)-3-(trideuteriomethoxy)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172538066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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