4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide

C29H39FN6O2 — CID 90911852

About 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide

4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide (PubChem CID 90911852) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
• PubChem CID: 90911852
• Molecular Formula: C29H39FN6O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
• SMILES: CNC(CC(C(=O)N1CCCC1c1cc(N2CCc3cc(F)ccc32)nc(C)n1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C29H39FN6O2/c1-18-33-23(17-27(34-18)35-14-12-20-15-21(30)10-11-25(20)35)26-9-6-13-36(26)29(38)22(16-24(32-2)28(31)37)19-7-4-3-5-8-19/h10-11,15,17,19,22,24,26,32H,3-9,12-14,16H2,1-2H3,(H2,31,37)
• InChIKey: DRNIJOXDMAEFLJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?

The IUPAC name of 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide (CID 90911852) is 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide.

What is the SMILES notation for 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?

The canonical SMILES for 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide is CNC(CC(C(=O)N1CCCC1c1cc(N2CCc3cc(F)ccc32)nc(C)n1)C1CCCCC1)C(N)=O.

What is the InChIKey of 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?

The InChIKey is DRNIJOXDMAEFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-18-33-23(17-27(34-18)35-14-12-20-15-21(30)10-11-25(20)35)26-9-6-13-36(26)29(38)22(16-24(32-2)28(31)37)19-7-4-3-5-8-19/h10-11,15,17,19,22,24,26,32H,3-9,12-14,16H2,1-2H3,(H2,31,37).

What are the key properties of 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?

4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide has a molecular weight of 522.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide is sourced from PubChem (CID 90911852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).