2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C27H18F3N7O2 — CID 176510621

IUPAC2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2Cc3ccccc3C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2nnc3ccccn23)c1=O
InChIInChI=1S/C27H18F3N7O2/c28-20-12-16(13-21(29)23(20)30)11-19-24(34-14-17-5-1-2-6-18(17)15-34)36(10-8-31)27(39)37(25(19)38)26-33-32-22-7-3-4-9-35(22)26/h1-7,9,12-13H,10-11,14-15H2
InChIKeyOWWNJOBUFSJTEP-UHFFFAOYSA-N
MW529.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510621) has the molecular formula C27H18F3N7O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
PubChem CID176510621
Molecular FormulaC27H18F3N7O2
Molecular Weight529.48 g/mol
Exact Mass529.15
IUPAC Name2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2Cc3ccccc3C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2nnc3ccccn23)c1=O
InChIInChI=1S/C27H18F3N7O2/c28-20-12-16(13-21(29)23(20)30)11-19-24(34-14-17-5-1-2-6-18(17)15-34)36(10-8-31)27(39)37(25(19)38)26-33-32-22-7-3-4-9-35(22)26/h1-7,9,12-13H,10-11,14-15H2
InChIKeyOWWNJOBUFSJTEP-UHFFFAOYSA-N
XLogP3.09
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510621) is 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is N#CCn1c(N2Cc3ccccc3C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2nnc3ccccn23)c1=O.
What is the InChIKey of 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?
The InChIKey is OWWNJOBUFSJTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O2/c28-20-12-16(13-21(29)23(20)30)11-19-24(34-14-17-5-1-2-6-18(17)15-34)36(10-8-31)27(39)37(25(19)38)26-33-32-22-7-3-4-9-35(22)26/h1-7,9,12-13H,10-11,14-15H2.
What are the key properties of 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?
2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 529.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).