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

C26H23ClFN7O — CID 140784974

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

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one (PubChem CID 140784974) has the molecular formula C26H23ClFN7O and a molecular weight of 503.97 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
• PubChem CID: 140784974
• Molecular Formula: C26H23ClFN7O
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.16
• IUPAC Name: 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC4CNCC4C3)c(Cl)c(=O)n2-c2ccc3c(cnn3C)c2)cc1F
• InChI: InChI=1S/C26H23ClFN7O/c1-29-21-5-3-15(10-20(21)28)24-32-25(34-8-7-16-11-30-12-18(16)14-34)23(27)26(36)35(24)19-4-6-22-17(9-19)13-31-33(22)2/h3-6,9-10,13,16,18,30H,7-8,11-12,14H2,2H3
• InChIKey: NXWCZRWYVQVJGB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one (CID 140784974) is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one.

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

The canonical SMILES for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC4CNCC4C3)c(Cl)c(=O)n2-c2ccc3c(cnn3C)c2)cc1F.

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

The InChIKey is NXWCZRWYVQVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O/c1-29-21-5-3-15(10-20(21)28)24-32-25(34-8-7-16-11-30-12-18(16)14-34)23(27)26(36)35(24)19-4-6-22-17(9-19)13-31-33(22)2/h3-6,9-10,13,16,18,30H,7-8,11-12,14H2,2H3.

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

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one has a molecular weight of 503.97 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 140784974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).