6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

C28H26F2N4O — CID 159558412

About 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (PubChem CID 159558412) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
• PubChem CID: 159558412
• Molecular Formula: C28H26F2N4O
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.21
• IUPAC Name: 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC4CCCC4C3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F
• InChI: InChI=1S/C28H26F2N4O/c1-31-24-12-9-20(15-23(24)29)26-32-27(33-14-13-17-3-2-4-21(17)16-33)25(30)28(35)34(26)22-10-7-19(8-11-22)18-5-6-18/h7-12,15,17-18,21H,2-6,13-14,16H2
• InChIKey: MGHFQVHLYLGPRD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 42.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The IUPAC name of 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (CID 159558412) is 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.

What is the SMILES notation for 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The canonical SMILES for 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC4CCCC4C3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.

What is the InChIKey of 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The InChIKey is MGHFQVHLYLGPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O/c1-31-24-12-9-20(15-23(24)29)26-32-27(33-14-13-17-3-2-4-21(17)16-33)25(30)28(35)34(26)22-10-7-19(8-11-22)18-5-6-18/h7-12,15,17-18,21H,2-6,13-14,16H2.

What are the key properties of 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one has a molecular weight of 472.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is sourced from PubChem (CID 159558412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).