4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C26H24FN7O3 — CID 58686458

About 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686458) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686458
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CN(C(=O)N(C)C)c4cc(C#N)ccc43)ncn2)ccc1F
• InChI: InChI=1S/C26H24FN7O3/c1-15-8-17(5-7-19(15)27)12-29-24(35)20-10-21(31-14-30-20)25(36)32-22-13-34(26(37)33(2)3)23-9-16(11-28)4-6-18(22)23/h4-10,14,22H,12-13H2,1-3H3,(H,29,35)(H,32,36)/t22-/m0/s1
• InChIKey: MYEIGEYXGSYFCK-QFIPXVFZSA-N
• XLogP: 2.70
• TPSA: 131.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686458) is 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CN(C(=O)N(C)C)c4cc(C#N)ccc43)ncn2)ccc1F.

What is the InChIKey of 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is MYEIGEYXGSYFCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-15-8-17(5-7-19(15)27)12-29-24(35)20-10-21(31-14-30-20)25(36)32-22-13-34(26(37)33(2)3)23-9-16(11-28)4-6-18(22)23/h4-10,14,22H,12-13H2,1-3H3,(H,29,35)(H,32,36)/t22-/m0/s1.

What are the key properties of 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).