2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile

C26H15ClF3N5O3 — CID 176510462

About 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile

2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile (PubChem CID 176510462) has the molecular formula C26H15ClF3N5O3 and a molecular weight of 537.89 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510462
• Molecular Formula: C26H15ClF3N5O3
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2Cc3ccccc3C2)c(C(=O)c2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C26H15ClF3N5O3/c27-17-9-18(11-32-10-17)35-25(37)21(23(36)16-7-19(28)22(30)20(29)8-16)24(34(6-5-31)26(35)38)33-12-14-3-1-2-4-15(14)13-33/h1-4,7-11H,6,12-13H2
• InChIKey: LCGXIWKECQYPTF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 100.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile (CID 176510462) is 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile is N#CCn1c(N2Cc3ccccc3C2)c(C(=O)c2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.

What is the InChIKey of 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

The InChIKey is LCGXIWKECQYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3N5O3/c27-17-9-18(11-32-10-17)35-25(37)21(23(36)16-7-19(28)22(30)20(29)8-16)24(34(6-5-31)26(35)38)33-12-14-3-1-2-4-15(14)13-33/h1-4,7-11H,6,12-13H2.

What are the key properties of 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile has a molecular weight of 537.89 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).