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

C26H17ClF3N5O2 — CID 176510465

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

2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile (PubChem CID 176510465) has the molecular formula C26H17ClF3N5O2 and a molecular weight of 523.90 g/mol. Its IUPAC name is 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile
• PubChem CID: 176510465
• Molecular Formula: C26H17ClF3N5O2
• Molecular Weight: 523.90 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile
• SMILES: N#CCc1c(N2Cc3ccccc3C2)n(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C26H17ClF3N5O2/c27-18-9-19(11-32-10-18)35-25(36)20(5-6-31)24(33-13-16-3-1-2-4-17(16)14-33)34(26(35)37)12-15-7-21(28)23(30)22(29)8-15/h1-4,7-11H,5,12-14H2
• InChIKey: NZFDQNYIYOMUKT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.90
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile (CID 176510465) is 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile.

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

The canonical SMILES for 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile is N#CCc1c(N2Cc3ccccc3C2)n(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.

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

The InChIKey is NZFDQNYIYOMUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5O2/c27-18-9-19(11-32-10-18)35-25(36)20(5-6-31)24(33-13-16-3-1-2-4-17(16)14-33)34(26(35)37)12-15-7-21(28)23(30)22(29)8-15/h1-4,7-11H,5,12-14H2.

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

2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile has a molecular weight of 523.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 176510465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).