2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C23H15ClF3N7O2 — CID 176510536

About 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510536) has the molecular formula C23H15ClF3N7O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510536
• Molecular Formula: C23H15ClF3N7O2
• Molecular Weight: 513.87 g/mol
• Exact Mass: 513.09
• IUPAC Name: 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2Cc3cn[nH]c3C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C23H15ClF3N7O2/c24-14-6-15(9-29-8-14)34-22(35)16(3-12-4-17(25)20(27)18(26)5-12)21(33(2-1-28)23(34)36)32-10-13-7-30-31-19(13)11-32/h4-9H,2-3,10-11H2,(H,30,31)
• InChIKey: RCWMFVZMLOSYBO-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510536) is 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is N#CCn1c(N2Cc3cn[nH]c3C2)c(Cc2cc(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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The InChIKey is RCWMFVZMLOSYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c24-14-6-15(9-29-8-14)34-22(35)16(3-12-4-17(25)20(27)18(26)5-12)21(33(2-1-28)23(34)36)32-10-13-7-30-31-19(13)11-32/h4-9H,2-3,10-11H2,(H,30,31).

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

2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 513.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-pyridinyl)-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).